2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile

C14H16ClNO — CID 141323100

IUPAC2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile
SMILESN#CC(O)(c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-9-5-4-8-12(13)14(17,10-16)11-6-2-1-3-7-11/h4-5,8-9,11,17H,1-3,6-7H2
InChIKeyAKJMXVKQNMURSW-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.63
Rot. Bonds2

About 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile

2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile (PubChem CID 141323100) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile
PubChem CID141323100
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile
SMILESN#CC(O)(c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-9-5-4-8-12(13)14(17,10-16)11-6-2-1-3-7-11/h4-5,8-9,11,17H,1-3,6-7H2
InChIKeyAKJMXVKQNMURSW-UHFFFAOYSA-N
XLogP3.63
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 87077411
(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetonitrile
CID 134856178
(2R)-2-(2-chlorophenyl)-2-hydroxypropanenitrile
CID 96566549
(Z)-2-(2-chlorophenyl)-6-cyclohexyl-3,4-diphenylhex-3-en-5-yn-2-ol
CID 101488163
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
1-cyclohexyl-1-(2-methylphenyl)ethanol
CID 43810036
1-cyclohexyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 24837075
1-cyclohexyl-1-(2,5-dichlorophenyl)ethanol
CID 114794938
4-(azepan-1-yl)-1-cyclopentyl-1-phenylbut-2-yn-1-ol;hydrochloride
CID 2915878
2-(2-chlorophenyl)propan-2-ol
CID 12759846
(2R)-2-(2-chlorophenyl)-2-cyclopentylacetonitrile
CID 27137488
(1R)-1-cyclopentyl-1-phenyl-4-pyrrolidin-1-ylbut-2-yn-1-ol
CID 750153

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile?
The IUPAC name of 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile (CID 141323100) is 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile?
The canonical SMILES for 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile is N#CC(O)(c1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile?
The InChIKey is AKJMXVKQNMURSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-9-5-4-8-12(13)14(17,10-16)11-6-2-1-3-7-11/h4-5,8-9,11,17H,1-3,6-7H2.
What are the key properties of 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile?
2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-cyclohexyl-2-hydroxyacetonitrile is sourced from PubChem (CID 141323100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).