(2E)-3-Cyclopentylprop-2-enenitrile

C₈H₁₁NCAS 591769-05-0121.18 g/mol

Open in Covalent MOL file

Alkene Nitrile

Properties

Molecular formula: C₈H₁₁N
Molar mass: 121.18 g/mol
Exact mass: 121.0891 Da
logP: 2.26Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H227 Combustible liquid50% of notifiers
H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin25% of notifiers
H314 Causes severe skin burns and eye damage25% of notifiers
H331 Toxic if inhaled25% of notifiers
H351 Suspected of causing cancer25% of notifiers
H411 Toxic to aquatic life with long lasting effects25% of notifiers
H412 Harmful to aquatic life with long lasting effects75% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P361+P364, P363, P370+P378, P391, P403, P403+P233, P405, P501

Identifiers

CAS number

591769-05-0

SMILES

C1CCC(C1)/C=C/C#N

InChIKey

VMELXYJYSXXORF-ZZXKWVIFSA-N

InChI

InChI=1S/C8H11N/c9-7-3-6-8-4-1-2-5-8/h3,6,8H,1-2,4-5H2/b6-3+

Weigh it out

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

Names and synonyms

1 names

3-Cyclopentylacrylonitrile

Work with (2E)-3-Cyclopentylprop-2-enenitrile

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

(2E)-2-Butenedinitrile764-42-140 % similar 2-Butenenitrile4786-20-333 % similar Cyclopentanecarbonitrile4254-02-832 % similar Cyclopentanecarboxaldehyde872-53-732 % similar Cyclohexanecarboxaldehyde2043-61-031 % similar Cyclooctanecarbaldehyde6688-11-531 % similar Vinylcyclohexane695-12-531 % similar Cyclohexanecarbonitrile766-05-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methylbenzylamine100-81-2 N-Methylbenzylamine103-67-3 N-Ethylaniline103-69-5 4-Methylbenzylamine104-84-7 5-Ethyl-2-methylpyridine104-90-5 3,5-Xylidine108-69-0 2,4,6-Trimethylpyridine108-75-8 4-Propylpyridine1122-81-2

Elsewhere

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