3-isocyanatopropanenitrile

• ChemBase ID: 800630
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: C(#N)CCN=C=O
• Canonical SMILES: N#CCCN=C=O
• InChI: InChI=1S/C4H4N2O/c5-2-1-3-6-4-7/h1,3H2
• InChIKey: QNSNSOWOZZVZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanatopropanenitrile
• IUPAC Traditional name: 3-isocyanatopropanenitrile
• Synonyms: 3-ISOCYANATOPROPANENITRILE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26967463
• LogD (pH = 7.4): -0.26967463
• Log P: -0.26967463
• Molar Refractivity: 23.1015 cm^3
• Polarizability: 8.518541 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%