3-(3-nitrophenyl)pyridine

• ChemBase ID: 92374
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1cc(ccc1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cccnc1
• InChI: InChI=1S/C11H8N2O2/c14-13(15)11-5-1-3-9(7-11)10-4-2-6-12-8-10/h1-8H
• InChIKey: VNYZVWPHCFEYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-nitrophenyl)pyridine
• IUPAC Traditional name: 3-(3-nitrophenyl)pyridine
• Synonyms: 3-(3-Nitrophenyl)pyridine

Database IDs

• CAS Number: 4282-50-2
• MDL Number: MFCD08543459
• PubChem SID: 162079072
• PubChem CID: 12181327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2875361
• LogD (pH = 7.4): 2.3420303
• Log P: 2.342783
• Molar Refractivity: 55.3578 cm^3
• Polarizability: 22.235886 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%