2-isocyanato-2-methylbutane

• ChemBase ID: 801226
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: CC(CC)(C)N=C=O
• Canonical SMILES: CCC(N=C=O)(C)C
• InChI: InChI=1S/C6H11NO/c1-4-6(2,3)7-5-8/h4H2,1-3H3
• InChIKey: XTCXPTOMXXOPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanato-2-methylbutane
• IUPAC Traditional name: 2-isocyanato-2-methylbutane
• Synonyms: 2-ISOCYANATO-2-METHYLBUTANE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5338625
• LogD (pH = 7.4): 1.5338625
• Log P: 1.5338625
• Molar Refractivity: 31.6678 cm^3
• Polarizability: 12.27755 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%