chempirical

β-Oxocyclopentanepropanenitrile

C8H11NOCAS 95882-33-0137.18 g/mol

Open in Covalent MOL file
NO
KetoneNitrile

Properties

Molecular formula
C8H11NO
Molar mass
137.18 g/mol
Exact mass
137.0841 Da
logP
1.66Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
95882-33-0
SMILES
N#CCC(=O)C1CCCC1
InChIKey
FOCJXECLIBAZSA-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2

Weigh it out

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

Names and synonyms

3 names
  • Cyclopentanepropanenitrile, β-oxo-
  • 3-Cyclopentyl-3-oxopropionitrile
  • 3-Cyclopentyl-3-oxopropanenitrile

Work with β-Oxocyclopentanepropanenitrile

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

3-Cyclopropyl-3-oxopropanenitrile118431-88-283 % similar 2-Oxocyclohexanepropanenitrile4594-78-960 % similar Pivaloylacetonitrile59997-51-240 % similar 2-Hexylcyclopentanone13074-65-239 % similar 2-Heptylcyclopentanone137-03-139 % similar Cyanoacetic acid372-09-838 % similar β-Oxo-1-pyrrolidinepropanenitrile14227-95-338 % similar 2-Oxocyclopentanecarbonitrile2941-29-938 % similar

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

Same formula

4-Methoxy-2-methylaniline102-50-1 2-(4-Aminophenyl)ethanol104-10-9 2-Methoxy-N-methyaniline10541-78-3 Para-cresidine120-71-8 N-(2-Hydroxyethyl)aniline122-98-5 4-Amino-α-methylbenzenemethanol14572-89-5 P-Phenetidine156-43-4 3-Methoxy-4-methylaniline16452-01-0

Elsewhere

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