(2S)-2-chloro-2-cyclohexylacetonitrile

C8H12ClN — CID 94056855

IUPAC(2S)-2-chloro-2-cyclohexylacetonitrile
SMILESN#C[C@@H](Cl)C1CCCCC1
InChIInChI=1S/C8H12ClN/c9-8(6-10)7-4-2-1-3-5-7/h7-8H,1-5H2/t8-/m1/s1
InChIKeyFWYNCHBBDIJSRE-MRVPVSSYSA-N
MW157.64 g/mol
LogP2.70
Rot. Bonds1

About (2S)-2-chloro-2-cyclohexylacetonitrile

(2S)-2-chloro-2-cyclohexylacetonitrile (PubChem CID 94056855) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (2S)-2-chloro-2-cyclohexylacetonitrile.

Molecular Properties

Compound Name(2S)-2-chloro-2-cyclohexylacetonitrile
PubChem CID94056855
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(2S)-2-chloro-2-cyclohexylacetonitrile
SMILESN#C[C@@H](Cl)C1CCCCC1
InChIInChI=1S/C8H12ClN/c9-8(6-10)7-4-2-1-3-5-7/h7-8H,1-5H2/t8-/m1/s1
InChIKeyFWYNCHBBDIJSRE-MRVPVSSYSA-N
XLogP2.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylpropanedinitrile
CID 11171058
2-cyclohexylpropanedinitrile;methane
CID 142914800
(2S)-2-cyclohexyl-2-fluoroacetonitrile
CID 11040792
cyclohexane;dichloromethylcyclohexane
CID 118430501
2-chloro-2-(thiolan-3-yl)acetonitrile
CID 107133436
CID 174647360
CID 174647360
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
[(1S)-1-cyclohexylethyl]cyanamide
CID 81385212
1-chloroethylcyclododecane
CID 66468842
[chloro(fluoro)methyl]cyclohexane
CID 134937924
2-cyclopentyl-2-piperidin-1-ylacetonitrile
CID 62071262
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-2-cyclohexylacetonitrile?
The IUPAC name of (2S)-2-chloro-2-cyclohexylacetonitrile (CID 94056855) is (2S)-2-chloro-2-cyclohexylacetonitrile.
What is the SMILES notation for (2S)-2-chloro-2-cyclohexylacetonitrile?
The canonical SMILES for (2S)-2-chloro-2-cyclohexylacetonitrile is N#C[C@@H](Cl)C1CCCCC1.
What is the InChIKey of (2S)-2-chloro-2-cyclohexylacetonitrile?
The InChIKey is FWYNCHBBDIJSRE-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12ClN/c9-8(6-10)7-4-2-1-3-5-7/h7-8H,1-5H2/t8-/m1/s1.
What are the key properties of (2S)-2-chloro-2-cyclohexylacetonitrile?
(2S)-2-chloro-2-cyclohexylacetonitrile has a molecular weight of 157.64 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-2-cyclohexylacetonitrile is sourced from PubChem (CID 94056855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).