2-Oxocyclohexanepropanenitrile

C₉H₁₃NOCAS 4594-78-9151.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₃NO
Molar mass: 151.21 g/mol
Exact mass: 151.0997 Da
Density: 1.002 g/mL (at 420 °C)
Melting point: 61–62 °C
Boiling point: 138–142 °C (at 10 Torr)
logP: 2.05Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Identifiers

CAS number

4594-78-9

SMILES

N#CCCC1CCCCC1=O

InChIKey

SPTVCXKSSRBTMN-UHFFFAOYSA-N

InChI

InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2

Weigh it out

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

Names and synonyms

9 names

Cyclohexanepropanenitrile, 2-oxo-
Cyclohexanepropionitrile, 2-oxo-
2-(2-Cyanoethyl)cyclohexanone
2-(β-Cyanoethyl)cyclohexanone
2-(2-Cyanoethyl)-1-cyclohexanone
NSC 119497
NSC 60268
3-(2-Cyclohexanone)propionitrile
3-(2-Oxocyclohexyl)propanenitrile

Work with 2-Oxocyclohexanepropanenitrile

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

β-Oxocyclopentanepropanenitrile95882-33-060 % similar 3-Cyclopropyl-3-oxopropanenitrile118431-88-248 % similar 2-Hexylcyclopentanone13074-65-247 % similar 2-Heptylcyclopentanone137-03-147 % similar 2-Benzylcyclohexanone946-33-846 % similar 2-Allylcyclohexanone94-66-646 % similar 2-[(Dimethylamino)methyl]cyclohexanone hydrochloride42036-65-742 % similar 2-Oxocyclopentanecarbonitrile2941-29-941 % similar

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

Same formula

Benzylethanolamine104-63-2 3-Ethylamino-P-cresol120-37-6 γ-Aminobenzenepropanol14593-04-5 Phenylalaninol16088-07-6 3-Methoxyphenethylamine2039-67-0 2-Methoxyphenethylamine2045-79-6 (+)-1-(4-Methoxyphenyl)ethylamine22038-86-4 3-(Dimethylamino)benzenemethanol23501-93-1

Elsewhere

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