Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

100007 62 3 | Cheminformatics

Chemical : (R)-2-Hydroxy-2-cyclohexylacetonitrile

Casrn : 100007-62-3

MolName : (R)-2-Hydroxy-2-cyclohexylacetonitrile

MolecularFormula : C8H13NO

Smiles : N#C[C@@H](C1CCCCC1)O

InChI : InChI=1S/C8H13NO/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-5H2/t8-/m0/s1

InChIK : JLNKJTJSIQKWEU-QMMMGPOBSA-N

CanonicalSyTyLFy : 39be5fc54c7c2f14

TotalMolweight : 139.197

Molweight : 139.197

MonoisotopicMass : 139.099714

CLogP : 0.9995

CLogS : -2.329

H Acceptors : 2

H Donors : 1

TotalSurfaceArea : 121.86

Relative PSA : 0.21878

PolarSurfaceArea : 44.02

Druglikeness : -8.1398

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : high

Nasty Functions :

Shape Index : 0.7

Molecula Flexibility : 0.42298

Molecular Complexity : 0.55452

Fragments : 1

Non HAtoms : 10

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 1

Rotatable Bond : 1

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 8

Symmetricatoms : 2

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100005-68-3nonenonenoneC13H12O4232.234-4.9451
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-73-2highnonenoneC6H8O2112.128-6.3422
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-48-1nonenonenoneC6H4N2104.112-6.0498
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100-44-7highhighnoneC7H7Cl126.586-2.365
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-49-2nonenonenoneC7H14O114.187-9.3679
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-74-3highnonehighC6H13NO115.1753.7593
1000-44-8highhighlowC7H7Cl126.586-8.5908
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-69-6nonenonenoneC7H7N105.14-4.4598
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000-57-3highnonelowC6H16SSn238.969-7.4261
100-22-1highhighnoneC10H16N2164.2510.40939
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100012-67-7highhighhighC12H12O5236.222-19.846
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-50-5nonenonehighC7H10O110.155-9.6048
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-18-5nonenonenoneC12H18162.275-2.5088
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100-99-2nonenonelowC12H27Al198.328-22.009
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651