5-nitro-2-(pyridin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 76801
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: n1c(c2ccncc2)[nH]c2c1cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1ccncc1
• InChI: InChI=1S/C12H8N4O2/c17-16(18)9-1-2-10-11(7-9)15-12(14-10)8-3-5-13-6-4-8/h1-7H,(H,14,15)
• InChIKey: MPOIUZUPKNLRIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyridin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-nitro-2-(pyridin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 5-Nitro-2-(pyridin-4-yl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00447068
• PubChem SID: 162041703
• PubChem CID: 617535

CALCULATED PROPERTIES

• Acid pKa: 10.452212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9818156
• LogD (pH = 7.4): 2.005926
• Log P: 2.006586
• Molar Refractivity: 75.2379 cm^3
• Polarizability: 25.873186 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant