chempirical

Ethyl isocyanoacetate

C5H7NO2CAS 2999-46-4113.12 g/mol

Open in Covalent MOL file
C−N+OO
Ester

Properties

Molecular formula
C5H7NO2
Molar mass
113.12 g/mol
Exact mass
113.0477 Da
Boiling point
30–40 °C (at 15 Torr)
logP
0.47Crippen estimate
Polar surface area
30.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
2999-46-4
SMILES
[C-]#[N+]CC(=O)OCC
InChIKey
FPULFENIJDPZBX-UHFFFAOYSA-N
InChI
InChI=1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • Acetic acid, 2-isocyano-, ethyl ester
  • Acetic acid, isocyano-, ethyl ester
  • (Ethoxycarbonyl)methyl isonitrile
  • Isocyanoacetic acid ethyl ester
  • α-Isocyanoacetic acid ethyl ester
  • Ethyl α-isocyanoacetate
  • Ethyl 2-isocyanoacetate
  • Ethoxycarbonylmethyl isocyanide
  • 2-Ethoxy-2-oxoethyl isocyanide
  • 2-Ethyloxycarbonylmethyl isocyanide

Work with Ethyl isocyanoacetate

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 isocyanoacetate39687-95-157 % similar Diethyl malonate105-53-354 % similar Ethyl propionate105-37-352 % similar Diethyl glutarate818-38-252 % similar Ethyl bromoacetate105-36-248 % similar Ethyl chloroacetate105-39-548 % similar Diethyl 1,3-acetonedicarboxylate105-50-048 % similar Ethyl butyrate105-54-448 % 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 3,4-Dehydro-L-proline4043-88-3 Dl-propargylglycine64165-64-6

Elsewhere

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