chempirical

Methyl isocyanoacetate

C4H5NO2CAS 39687-95-199.09 g/mol

Open in Covalent MOL file
C−N+OO
Ester

Properties

Molecular formula
C4H5NO2
Molar mass
99.09 g/mol
Exact mass
99.0320 Da
logP
0.08Crippen estimate
Polar surface area
30.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
39687-95-1
SMILES
[C-]#[N+]CC(=O)OC
InChIKey
CRXFROMHHBMNAB-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3

Weigh it out

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

Names and synonyms

4 names
  • Acetic acid, 2-isocyano-, methyl ester
  • Acetic acid, isocyano-, methyl ester
  • Methyl α-isocyanoacetate
  • Methyl 2-isocyanoacetate

Work with Methyl 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

Ethyl isocyanoacetate2999-46-457 % similar Dimethyl succinate106-65-050 % similar Dimethyl malonate108-59-850 % similar Dimethyl glutarate1119-40-048 % similar Methyl propionate554-12-146 % similar Dimethyl adipate627-93-046 % similar Dimethyl sebacate106-79-644 % similar 1,1′-Dimethyl 2,2′-thiobis[acetate]16002-29-244 % similar

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

Same formula

3-Hydroxy-5-methylisoxazole10004-44-1 Methyl cyanoacetate105-34-0 Succinimide123-56-8 Ethyl cyanoformate623-49-4

Elsewhere

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