β-Oxo-1-pyrrolidinepropanenitrile

C₇H₁₀N₂OCAS 14227-95-3138.17 g/mol

Open in Covalent MOL file

Amide Nitrile

Properties

Molecular formula: C₇H₁₀N₂O
Molar mass: 138.17 g/mol
Exact mass: 138.0793 Da
Melting point: 74–75 °C
logP: 0.52Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin88.6% of notifiers
H315 Causes skin irritation11.4% of notifiers
H319 Causes serious eye irritation11.4% of notifiers
H332 Harmful if inhaled88.6% of notifiers
H335 May cause respiratory irritation11.4% of notifiers

Aggregated from 44 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

14227-95-3

SMILES

N#CCC(=O)N1CCCC1

InChIKey

VEUDVNNBYYRZBV-UHFFFAOYSA-N

InChI

InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2

Weigh it out

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

Names and synonyms

8 names

1-Pyrrolidinepropanenitrile, β-oxo-
Pyrrolidine, 1-(cyanoacetyl)-
Cyanoacetic acid pyrrolidide
1-(2-Cyanoacetyl)pyrrolidine
1-(Cyanoacetyl)pyrrolidine
NSC 102766
3-Oxo-3-(1-pyrrolidinyl)propanenitrile
3-Oxo-3-tetrahydro-1H-pyrrol-1-ylpropanenitrile

Work with β-Oxo-1-pyrrolidinepropanenitrile

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-Oxo-1-piperidinepropanenitrile15029-30-896 % similar 4-(Cyanoacetyl)morpholine15029-32-068 % similar 2-Cyano-N,N-diethylacetamide26391-06-061 % similar 2-Cyano-N,N-dimethylacetamide7391-40-454 % similar 2-Chloro-1-(1-pyrrolidinyl)ethanone20266-00-648 % similar 2-Chloro-1-(1-piperidinyl)ethanone1440-60-446 % similar 2,5-Dioxopyrrolidin-1-yl 2-cyanoacetate56657-76-242 % similar N-Octylpyrrolidone2687-94-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Methoxy-1,2-phenylenediamine102-51-2 4-Ethoxy-3-pyridinamine1633-43-8 3-Amino-2-methoxy-6-picoline186413-79-6 2-Ethyl-3-methoxypyrazine25680-58-4 1,3,5-Trimethyl-1H-pyrazole-4-carboxaldehyde2644-93-1 2-(Methylamino)-3-pyridinemethanol32399-12-5 2-Ethoxy-3-methylpyrazine32737-14-7 6-Ethoxypyridin-3-amine52025-34-0

Elsewhere

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