chempirical

β-Oxo-1-pyrrolidinepropanenitrile

C7H10N2OCAS 14227-95-3138.17 g/mol

Open in Covalent MOL file
NON
AmideNitrile

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 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

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-Chloro-1-(1-pyrrolidinyl)ethanone20266-00-648 % similar 2-Chloro-1-(1-piperidinyl)ethanone1440-60-446 % similar N-Octylpyrrolidone2687-94-739 % similar N-Dodecyl-2-pyrrolidone2687-96-939 % similar 2-(1-Piperazinyl)-1-(1-pyrrolidinyl)ethanone39890-45-439 % 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 2-Ethyl-3-methoxypyrazine25680-58-4 2-(Methylamino)-3-pyridinemethanol32399-12-5 2-Ethoxy-3-methylpyrazine32737-14-7 6-Ethoxypyridin-3-amine52025-34-0 2,4-Diaminoanisole615-05-4 2-Ethoxy-4-pyridinamine89943-12-4

Elsewhere

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