chempirical

Allyl isocyanate

C4H5NOCAS 1476-23-983.09 g/mol

Open in Covalent MOL file
NO
AlkeneIsocyanate

Properties

Molecular formula
C4H5NO
Molar mass
83.09 g/mol
Exact mass
83.0371 Da
Boiling point
87–89 °C
logP
0.51Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1476-23-9
SMILES
C=CCN=C=O
InChIKey
HXBPYFMVGFDZFT-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2

Weigh it out

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

Names and synonyms

6 names
  • 1-Propene, 3-isocyanato-
  • Isocyanic acid, allyl ester
  • 3-Isocyanato-1-propene
  • Propene, 3-isocyanato-
  • 2-Propenyl isocyanate
  • NSC 96964

Work with Allyl isocyanate

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

Allyl isothiocyanate57-06-750 % similar Tetramethylene diisocyanate4538-37-839 % similar Ethyl isocyanate109-90-038 % similar 2-Isocyanatoethyl acrylate13641-96-835 % similar Propyl isocyanate110-78-135 % similar 2-Chloroethyl isocyanate1943-83-535 % similar Butyl isocyanate111-36-432 % similar 3-Chloropropyl isocyanate13010-19-032 % similar

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

Same formula

4-Oxobutanenitrile3515-93-3 5-Methylisoxazole5765-44-6 3-Methoxy-2-propenenitrile60838-50-8 4-Methyloxazole693-93-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook