2-isocyanato-2-methylpropanenitrile

• ChemBase ID: 242245
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: C(=NC(C#N)(C)C)=O
• Canonical SMILES: O=C=NC(C#N)(C)C
• InChI: InChI=1S/C5H6N2O/c1-5(2,3-6)7-4-8/h1-2H3
• InChIKey: UDEDMZWYIOCJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-2-methylpropanenitrile
• IUPAC Traditional name: 2-isocyanato-2-methylpropanenitrile
• Synonyms: 2-isocyanato-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD22741186
• PubChem SID: 164298155
• PubChem CID: 22163508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49484277
• LogD (pH = 7.4): 0.49484277
• Log P: 0.49484277
• Molar Refractivity: 27.6093 cm^3
• Polarizability: 10.333937 Å^3
• Polar Surface Area: 53.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.453

Product Information

• Purity: 95%