3-isocyanato-3-methylbut-1-yne

• ChemBase ID: 72041
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: C(=NC(C#C)(C)C)=O
• Canonical SMILES: O=C=NC(C#C)(C)C
• InChI: InChI=1S/C6H7NO/c1-4-6(2,3)7-5-8/h1H,2-3H3
• InChIKey: MLNDYEGREMKGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-3-methylbut-1-yne
• IUPAC Traditional name: 3-isocyanato-3-methylbut-1-yne
• Synonyms: 3-Isocyanato-3-methylbut-1-yne

Database IDs

• PubChem SID: 162104235
• PubChem CID: 12909544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8826152
• LogD (pH = 7.4): 0.8826152
• Log P: 0.8826152
• Molar Refractivity: 29.9754 cm^3
• Polarizability: 11.188356 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT