chempirical

Methyl cyanoacetate

C4H5NO2CAS 105-34-099.09 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C4H5NO2
Molar mass
99.09 g/mol
Exact mass
99.0320 Da
Density
1.1288 g/mL (at 20 °C)
Melting point
−22.5 °C
Boiling point
200.5 °C
logP
0.07Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
105-34-0
SMILES
COC(=O)CC#N
InChIKey
ANGDWNBGPBMQHW-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • Acetic acid, 2-cyano-, methyl ester
  • Acetic acid, cyano-, methyl ester
  • Methyl cyanoethanoate
  • Cyanoacetic acid methyl ester
  • Methyl 2-cyanoacetate
  • (Methoxycarbonyl)acetonitrile
  • Methyl α-cyanoacetate
  • 2-Cyanoacetic acid methyl ester
  • NSC 3113
  • NSC 68507

Work with Methyl cyanoacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methoxyethyl cyanoacetate10258-54-559 % similar Ethyl cyanoacetate105-56-657 % similar Dimethyl succinate106-65-057 % similar 1-Methylethyl 2-cyanoacetate13361-30-355 % similar Propyl cyanoacetate14447-15-553 % similar 2-Methylpropyl 2-cyanoacetate13361-31-452 % similar Dimethyl malonate108-59-850 % similar 2-Ethoxyethyl 2-cyanoacetate32804-77-650 % similar

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

Same formula

3-Hydroxy-5-methylisoxazole10004-44-1 Succinimide123-56-8 Methyl isocyanoacetate39687-95-1 Ethyl cyanoformate623-49-4

Elsewhere

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