chempirical

Ethyl 3-isocyanatopropanoate

C6H9NO3CAS 5100-34-5143.14 g/mol

Open in Covalent MOL file
OONO
EsterIsocyanate

Properties

Molecular formula
C6H9NO3
Molar mass
143.14 g/mol
Exact mass
143.0582 Da
Boiling point
94–95 °C (at 20 Torr)
logP
0.28Crippen estimate
Polar surface area
55.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
5100-34-5
SMILES
CCOC(=O)CCN=C=O
InChIKey
XBSGYVHOINMTIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Propanoic acid, 3-isocyanato-, ethyl ester
  • Propionic acid, 3-isocyanato-, ethyl ester
  • Ethyl 3-isocyanatopropionate
  • 3-Isocyanatopropanoic acid ethyl ester
  • 3-Isocyanato-propionic acid ethyl ester

Work with Ethyl 3-isocyanatopropanoate

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 isocyanatoacetate2949-22-668 % similar Diethyl glutarate818-38-255 % similar Ethyl butyrate105-54-452 % similar Diethyl sebacate110-40-752 % similar Diethyl pimelate2050-20-652 % similar Diethyl suberate2050-23-952 % similar Diethyl azelate624-17-952 % similar Ethyl pentanoate539-82-248 % similar

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

Same formula

2-Methoxyethyl cyanoacetate10258-54-5 Trimethadione127-48-0 Valine N-carboxyanhydride24601-74-9 Methyl 2-acetamidoacrylate35356-70-8 6-Oxo-2-piperidinecarboxylic acid3770-22-7 1-Methyl-4-carboxy-2-pyrrolidone42346-68-9 Methyl pyroglutamate4931-66-2 2-Oxo-1-pyrrolidineacetic acid53934-76-2

Elsewhere

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