4-isocyanato-2-phenylpyridine

• ChemBase ID: 800605
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: n1c(cc(cc1)N=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C12H8N2O/c15-9-14-11-6-7-13-12(8-11)10-4-2-1-3-5-10/h1-8H
• InChIKey: UULNAOPCWYRODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-phenylpyridine
• IUPAC Traditional name: 4-isocyanato-2-phenylpyridine
• Synonyms: 4-ISOCYANATO-2-PHENYLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6962383
• LogD (pH = 7.4): 2.69818
• Log P: 2.6982048
• Molar Refractivity: 57.7373 cm^3
• Polarizability: 22.713312 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%