4-isocyanatopyridine

• ChemBase ID: 806602
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccncc1
• InChI: InChI=1S/C6H4N2O/c9-5-8-6-1-3-7-4-2-6/h1-4H
• InChIKey: IGGZHDMWZNFDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatopyridine
• IUPAC Traditional name: 4-isocyanatopyridine
• Synonyms: 4-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65819806
• LogD (pH = 7.4): 0.6650409
• Log P: 0.665129
• Molar Refractivity: 32.9731 cm^3
• Polarizability: 11.756658 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%