4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 184926
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c12C(c3cc([N+](=O)[O-])ccc3)NCCc2[nH]cn1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H12N4O2/c17-16(18)9-3-1-2-8(6-9)11-12-10(4-5-13-11)14-7-15-12/h1-3,6-7,11,13H,4-5H2,(H,14,15)
• InChIKey: DBEFCWICFAVKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(3-nitrophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

Database IDs

• PubChem SID: 164240836
• PubChem CID: 2835019

CALCULATED PROPERTIES

• Log P: 1.1021982
• Molar Refractivity: 66.7187 cm^3
• Polarizability: 24.850334 Å^3
• Polar Surface Area: 86.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.943968
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32972682
• LogD (pH = 7.4): 0.9135417

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds