chempirical

Methyl 3-cyanopropanoate

C5H7NO2CAS 4107-62-4113.12 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C5H7NO2
Molar mass
113.12 g/mol
Exact mass
113.0477 Da
logP
0.46Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

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
4107-62-4
SMILES
COC(=O)CCC#N
InChIKey
BPSKURPOKFSLHJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-8-5(7)3-2-4-6/h2-3H2,1H3

Weigh it out

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Names and synonyms

1 names
  • 3-Cyanopropionic acid methyl ester

Work with Methyl 3-cyanopropanoate

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

Methyl cyanoacetate105-34-063 % similar Dimethyl succinate106-65-058 % similar Dimethyl glutarate1119-40-056 % similar Dimethyl adipate627-93-054 % similar Dimethyl sebacate106-79-652 % similar Dimethyl octadecanedioate1472-93-152 % similar 1,12-Dimethyl dodecanedioate1731-79-952 % similar Dimethyl pimelate1732-08-752 % 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 4-Cyanobutanoic acid39201-33-7 3,4-Dehydro-L-proline4043-88-3

Elsewhere

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