Chemical : 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
Casrn : 100008-90-0 |
MolName : 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one |
MolecularFormula : C12H11N3O3 |
Smiles : CC(NC(C)=NC1=C(C=CC=C2)C2=O)=C1[N+]([O-])=O |
InChI : InChI=1S/C12H11N3O3/c1-7-12(15(17)18)11(14-8(2)13-7)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H,13,14) |
InChIK : XSQQZRHXHXUIMK-UHFFFAOYSA-N |
CanonicalSyTyLFy : 999c405f9ee46def |
TotalMolweight : 245.237 |
Molweight : 245.237 |
MonoisotopicMass : 245.080042 |
CLogP : -0.1509 |
CLogS : -2.727 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 185.71 |
Relative PSA : 0.35771 |
PolarSurfaceArea : 87.28 |
Druglikeness : -1.9187 |
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 : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 3 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
2 Click to Load Molecule - 6-(2,6-Dimethyl-5-nitropyrimidin-4(1H)-ylidene)cyclohexa-2,4-dien-1-one
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