3-cyclohexyl-3-oxo-2-phenylpropanenitrile

C15H17NO — CID 43156648

IUPAC3-cyclohexyl-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C15H17NO/c16-11-14(12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyFJJRPRIQDIAKHU-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.44
Rot. Bonds3

About 3-cyclohexyl-3-oxo-2-phenylpropanenitrile

3-cyclohexyl-3-oxo-2-phenylpropanenitrile (PubChem CID 43156648) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3-cyclohexyl-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-cyclohexyl-3-oxo-2-phenylpropanenitrile
PubChem CID43156648
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3-cyclohexyl-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C15H17NO/c16-11-14(12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKeyFJJRPRIQDIAKHU-UHFFFAOYSA-N
XLogP3.44
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
3-cyclooctyl-2-(2-methylphenyl)-3-oxopropanenitrile
CID 65018476
3-cyclooctyl-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 65018721
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
(2R)-1-cyclohexyl-2-phenylpropan-1-one
CID 138970657
2-amino-1-cyclohexyl-2-phenylethanone
CID 116551119
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62877694
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
(2S)-2-(3-chlorophenyl)-3-cyclopropyl-3-oxopropanenitrile
CID 93260173
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-cyclohexyl-3-oxo-2-phenylpropanenitrile (CID 43156648) is 3-cyclohexyl-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-cyclohexyl-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-cyclohexyl-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of 3-cyclohexyl-3-oxo-2-phenylpropanenitrile?
The InChIKey is FJJRPRIQDIAKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c16-11-14(12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2.
What are the key properties of 3-cyclohexyl-3-oxo-2-phenylpropanenitrile?
3-cyclohexyl-3-oxo-2-phenylpropanenitrile has a molecular weight of 227.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 43156648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).