2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile

C15H16ClNO — CID 13470640

IUPAC2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO/c16-13-8-6-11(7-9-13)14(10-17)15(18)12-4-2-1-3-5-12/h6-9,12,14H,1-5H2
InChIKeyNDGFOIINNIODQF-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.10
Rot. Bonds3

About 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile

2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile (PubChem CID 13470640) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
PubChem CID13470640
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO/c16-13-8-6-11(7-9-13)14(10-17)15(18)12-4-2-1-3-5-12/h6-9,12,14H,1-5H2
InChIKeyNDGFOIINNIODQF-UHFFFAOYSA-N
XLogP4.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
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3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
2-(4-chlorophenyl)-5-cyclopentyl-3-oxopentanenitrile
CID 43156875
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79758655
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
2-(4-chlorophenyl)-2-cyclohexylacetonitrile
CID 12603992

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile (CID 13470640) is 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile is N#CC(C(=O)C1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile?
The InChIKey is NDGFOIINNIODQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c16-13-8-6-11(7-9-13)14(10-17)15(18)12-4-2-1-3-5-12/h6-9,12,14H,1-5H2.
What are the key properties of 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile?
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile has a molecular weight of 261.75 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile is sourced from PubChem (CID 13470640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).