chempirical

4-Oxo-1-phenylcyclohexanecarbonitrile

C13H13NOCAS 25115-74-6199.25 g/mol

Open in Covalent MOL file
NO
KetoneNitrile

Properties

Molecular formula
C13H13NO
Molar mass
199.25 g/mol
Exact mass
199.0997 Da
Melting point
114–115 °C
Boiling point
148–150 °C (at 0.4 Torr)
logP
2.59Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
25115-74-6
SMILES
N#CC1(c2ccccc2)CCC(=O)CC1
InChIKey
GKXOABVSZWCJJK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5H,6-9H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Cyclohexanecarbonitrile, 4-oxo-1-phenyl-
  • 4-Cyano-4-phenylcyclohexanone
  • 4-Phenyl-4-cyanocyclohexanone
  • 4-Phenyl-4-cyanocyclohexan-1-one
  • 4-Oxo-1-phenylcyclohexane-1-carbonitrile

Work with 4-Oxo-1-phenylcyclohexanecarbonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile56326-98-874 % similar 1-Phenylcyclopropanecarbonitrile935-44-466 % similar 1-Phenylcyclopentanecarbonitrile77-57-661 % similar 4-Cyano-4-phenylpiperidine hydrochloride51304-58-651 % similar 1-Benzyl-4-cyano-4-phenylpiperidine hydrochloride71258-18-945 % similar 1-(4-Bromophenyl)cyclopropanecarbonitrile124276-67-144 % similar 1-(4-Chlorophenyl)cyclobutanecarbonitrile28049-61-842 % similar 4-Bromo-2,2-diphenylbutyronitrile39186-58-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Methoxydiphenylamine101-16-6 4-(Benzylamino)phenol103-14-0 4-Phenoxybenzenemethanamine107622-80-0 N-(4-Methoxyphenyl)aniline1208-86-2 2-Aminobenzhydrol13209-38-6 3-(Benzyloxy)aniline1484-26-0 2-Benzyloxyaniline20012-63-9 1,2,3,9-Tetrahydro-9-methyl-4H-carbazol-4-one27387-31-1

Elsewhere

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