2-methylpropanecarbonyl isocyanate

• ChemBase ID: 241897
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: N(=C=O)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)N=C=O)C
• InChI: InChI=1S/C5H7NO2/c1-4(2)5(8)6-3-7/h4H,1-2H3
• InChIKey: NUJABUJBVBBCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanecarbonyl isocyanate
• IUPAC Traditional name: 2-methylpropanecarbonyl isocyanate
• Synonyms: 2-methylpropanecarbonyl isocyanate

Database IDs

• MDL Number: MFCD16300685
• PubChem SID: 164297807
• PubChem CID: 12748637

CALCULATED PROPERTIES

• Acid pKa: 18.891304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51373154
• LogD (pH = 7.4): 0.51373154
• Log P: 0.51373154
• Molar Refractivity: 27.0088 cm^3
• Polarizability: 10.575602 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.46

Product Information

• Purity: 95%