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

• ChemBase ID: 272365
• Molecular Formular: C12H8N4O2
• Molecular Mass: 240.21752
• Monoisotopic Mass: 240.06472552
• SMILES: n1c([nH]c2c1cc([N+](=O)[O-])cc2)c1ncccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)c1ccccn1
• InChI: InChI=1S/C12H8N4O2/c17-16(18)8-4-5-9-11(7-8)15-12(14-9)10-3-1-2-6-13-10/h1-7H,(H,14,15)
• InChIKey: VRZGTMSSHMHGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00022691
• PubChem SID: 164328275
• PubChem CID: 100489

CALCULATED PROPERTIES

• Acid pKa: 9.52174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3923767
• LogD (pH = 7.4): 2.389569
• Log P: 2.3924363
• Molar Refractivity: 74.8659 cm^3
• Polarizability: 25.882917 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%