2,2-dimethylpropanecarbonyl isocyanate

• ChemBase ID: 266033
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=O)(N=C=O)C(C)(C)C
• Canonical SMILES: O=C=NC(=O)C(C)(C)C
• InChI: InChI=1S/C6H9NO2/c1-6(2,3)5(9)7-4-8/h1-3H3
• InChIKey: SVYVGSZXUSLKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanecarbonyl isocyanate
• IUPAC Traditional name: 2,2-dimethylpropanecarbonyl isocyanate
• Synonyms: 2,2-dimethylpropanecarbonyl isocyanate

Database IDs

• MDL Number: MFCD09814214
• PubChem SID: 164321943
• PubChem CID: 12618836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0697458
• LogD (pH = 7.4): 1.0697458
• Log P: 1.0697458
• Molar Refractivity: 31.5098 cm^3
• Polarizability: 12.396664 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.061

Product Information

• Purity: 95%