2-Oxocyclopentanecarbonitrile

C₆H₇NOCAS 2941-29-9109.13 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₆H₇NO
Molar mass: 109.13 g/mol
Exact mass: 109.0528 Da
Density: 1.089 g/mL (at 414 °C)
Boiling point: 229–230 °C
logP: 0.88Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2941-29-9

SMILES

N#CC1CCCC1=O

InChIKey

IPMQSLPLJDKUPI-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2

Weigh it out

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

Names and synonyms

5 names

Cyclopentanecarbonitrile, 2-oxo-
2-Cyanocyclopentanone
NSC 146861
2-Cyano-1-cyclopentanone
2-Oxocyclopentane-1-carbonitrile

Work with 2-Oxocyclopentanecarbonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Cyano-3-tetrahydrothiophenone16563-14-745 % similar 2-Methylcyclopentanone1120-72-541 % similar 2-Bromocyclopentanone21943-50-041 % similar 2-Chlorocyclopentanone694-28-041 % similar 2-Oxocyclohexanepropanenitrile4594-78-941 % similar 4-Oxocyclohexane-1-carbonitrile34916-10-440 % similar 2-Cyclopentylcyclopentanone4884-24-640 % similar 2-Acetylcyclopentanone1670-46-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-3-methylpyridine1003-56-1 4-Methylpyridine N-oxide1003-67-4 2-Hydroxy-5-methylpyridine1003-68-5 3-Methylpyridine N-oxide1003-73-2 3-Pyridinemethanol100-55-0 Phenylhydroxylamine100-65-2 3-Acetylpyrrole1072-82-8 2-Acetylpyrrole1072-83-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook