3-isocyanato-5-methylpyridine

• ChemBase ID: 800619
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: n1cc(cc(c1)C)N=C=O
• Canonical SMILES: O=C=Nc1cncc(c1)C
• InChI: InChI=1S/C7H6N2O/c1-6-2-7(9-5-10)4-8-3-6/h2-4H,1H3
• InChIKey: XYUUTKAAAWSUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-5-methylpyridine
• IUPAC Traditional name: 3-isocyanato-5-methylpyridine
• Synonyms: 3-ISOCYANATO-5-METHYLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1675113
• LogD (pH = 7.4): 1.1784092
• Log P: 1.1785504
• Molar Refractivity: 38.0143 cm^3
• Polarizability: 13.5164585 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%