2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile

C12H20BrNO — CID 14758047

IUPAC2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile
SMILESC[C@]1(C[C@@H](O)CBr)CCCC[C@H]1CC#N
InChIInChI=1S/C12H20BrNO/c1-12(8-11(15)9-13)6-3-2-4-10(12)5-7-14/h10-11,15H,2-6,8-9H2,1H3/t10-,11+,12+/m0/s1
InChIKeyFKADMYRLEITAAU-QJPTWQEYSA-N
MW274.20 g/mol
LogP3.24
Rot. Bonds4

About 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile

2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile (PubChem CID 14758047) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile
PubChem CID14758047
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile
SMILESC[C@]1(C[C@@H](O)CBr)CCCC[C@H]1CC#N
InChIInChI=1S/C12H20BrNO/c1-12(8-11(15)9-13)6-3-2-4-10(12)5-7-14/h10-11,15H,2-6,8-9H2,1H3/t10-,11+,12+/m0/s1
InChIKeyFKADMYRLEITAAU-QJPTWQEYSA-N
XLogP3.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis[2-(bromomethyl)-1-methylcyclohexyl]methanone
CID 67713362
2-[(1R,3R)-2,2,3-trimethylcyclopentyl]acetonitrile
CID 45098299
2-[(1R)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
CID 28820244
2-[(1S)-2,2,3,3-tetrafluorocyclobutyl]acetonitrile
CID 28820245
3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile
CID 5240364
1-[[(3-bromo-2-hydroxypropyl)-methylamino]methyl]cyclopentan-1-ol
CID 114952397
2-(4-hydroxy-1,7-dioxaspiro[5.5]undecan-11-yl)acetonitrile
CID 21246036
2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
CID 130585622
2-amino-N-(cyanomethyl)-1-methylcyclopentane-1-carboxamide
CID 82767784
2-(6,6-dimethyloxan-2-yl)acetonitrile
CID 130585691
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanenitrile;ethane
CID 145213946

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile?
The IUPAC name of 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile (CID 14758047) is 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile is C[C@]1(C[C@@H](O)CBr)CCCC[C@H]1CC#N.
What is the InChIKey of 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile?
The InChIKey is FKADMYRLEITAAU-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H20BrNO/c1-12(8-11(15)9-13)6-3-2-4-10(12)5-7-14/h10-11,15H,2-6,8-9H2,1H3/t10-,11+,12+/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile?
2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile has a molecular weight of 274.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[(2R)-3-bromo-2-hydroxypropyl]-2-methylcyclohexyl]acetonitrile is sourced from PubChem (CID 14758047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).