2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile

C18H20N2O — CID 101484964

IUPAC2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H20N2O/c19-12-16(13-20)17(14-7-3-1-4-8-14)11-18(21)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11H2
InChIKeyLGXRCQDJTOOFGG-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.12
Rot. Bonds5

About 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile

2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile (PubChem CID 101484964) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile.

Molecular Properties

Compound Name2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile
PubChem CID101484964
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C18H20N2O/c19-12-16(13-20)17(14-7-3-1-4-8-14)11-18(21)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11H2
InChIKeyLGXRCQDJTOOFGG-UHFFFAOYSA-N
XLogP4.12
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-cyano-N-cyclopentyl-3,6-dioxo-6-phenylhexanamide
CID 98200987
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
N-[cyano(cyclohexyl)methyl]-3-methyl-4-oxo-4-phenylbutanamide
CID 154839987
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
(3R)-3-cyclohexyl-3-diethoxyphosphorylsulfanyl-1-phenylpropan-1-one
CID 134845738
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
N-cyclooctyl-5-oxo-5-phenylpentanamide
CID 20969095
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile?
The IUPAC name of 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile (CID 101484964) is 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile.
What is the SMILES notation for 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile?
The canonical SMILES for 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile is N#CC(C#N)C(CC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile?
The InChIKey is LGXRCQDJTOOFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c19-12-16(13-20)17(14-7-3-1-4-8-14)11-18(21)15-9-5-2-6-10-15/h2,5-6,9-10,14,16-17H,1,3-4,7-8,11H2.
What are the key properties of 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile?
2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile has a molecular weight of 280.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-3-oxo-3-phenylpropyl)propanedinitrile is sourced from PubChem (CID 101484964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).