5-isocyanato-2-methylpyridine

• ChemBase ID: 806355
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1c(ccc(c1)N=C=O)C
• Canonical SMILES: O=C=Nc1ccc(nc1)C
• InChI: InChI=1S/C7H6N2O/c1-6-2-3-7(4-8-6)9-5-10/h2-4H,1H3
• InChIKey: WWBMYUQLNXLJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2-methylpyridine
• IUPAC Traditional name: 5-isocyanato-2-methylpyridine
• Synonyms: 5-ISOCYANATO-2-METHYL-PYRIDINE

Database IDs

• CAS Number: 732245-99-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7804151
• LogD (pH = 7.4): 0.79629266
• Log P: 0.7964992
• Molar Refractivity: 37.5646 cm^3
• Polarizability: 13.516219 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%