4-Cyanobutanoic acid

C₅H₇NO₂CAS 39201-33-7113.12 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₅H₇NO₂
Molar mass: 113.12 g/mol
Exact mass: 113.0477 Da
logP: 0.76Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

39201-33-7

SMILES

C(CC#N)CC(=O)O

InChIKey

YXBVMSQDRLXPQV-UHFFFAOYSA-N

InChI

InChI=1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)

Weigh it out

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

Names and synonyms

1 names

4-Cyanobutyric acid

Work with 4-Cyanobutanoic acid

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

5-Hexynoic acid53293-00-857 % similar Glutaric acid110-94-157 % similar Adipic acid124-04-957 % similar Pimelic acid111-16-054 % similar Sebacic acid111-20-654 % similar Azelaic acid123-99-954 % similar Pentadecanedioic acid1460-18-054 % similar Undecanedioic acid1852-04-654 % similar

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

Same formula

Ethyl cyanoacetate105-56-6 N-Methylsuccinimide1121-07-9 Glutarimide1121-89-7 L-Propargylglycine23235-01-0 Ethyl isocyanoacetate2999-46-4 (5-Methyl-1,2-oxazol-3-yl)methanol35166-33-7 3,4-Dehydro-L-proline4043-88-3 Methyl 3-cyanopropanoate4107-62-4

Elsewhere

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