6-(2-Amino-6-methyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
Formula:C11H10N4O3
CAS:100008-89-7
| Property | Value |
| Casrn | 100008-89-7 |
| MolName | 6-(2-Amino-6-methyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one |
| MolecularFormula | C11H10N4O3 |
| Smiles | CC(NC(N)=NC1=C(C=CC=C2)C2=O)=C1[N+]([O-])=O |
| InChI | InChI=1S/C11H10N4O3/c1-6-10(15(17)18)9(14-11(12)13-6)7-4-2-3-5-8(7)16/h2-5H,1H3,(H3,12,13,14) |
| InChIK | DXPMHEXZTZYDLJ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 5053f16a1f8a0ee1 |
| TotalMolweight | 246.225 |
| Molweight | 246.225 |
| MonoisotopicMass | 246.075291 |
| CLogP | -0.8038 |
| CLogS | -2.99 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 181.97 |
| Relative PSA | 0.44898 |
| PolarSurfaceArea | 113.3 |
| Druglikeness | -1.8465 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44444 |
| Molecula Flexibility | 0.28542 |
| Molecular Complexity | 0.82973 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 1 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Sp3Atoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
1 — Click to Load Molecule — 6-(2-Amino-6-methyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one | 2 — Click to Load Molecule — 6-(2-Amino-6-methyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
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