5-nitro-1H-1,3-benzodiazole nitrate

• ChemBase ID: 798579
• Molecular Formular: C7H5N4O5-
• Molecular Mass: 225.1384
• Monoisotopic Mass: 225.02599428
• SMILES: c12[nH]cnc1cc(cc2)[N+](=O)[O-].[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc[nH]2.[O-][N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2.NO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);/q;-1
• InChIKey: ZPRIZQRIRBLQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,3-benzodiazole nitrate
• IUPAC Traditional name: 1H-benzimidazole, 5-nitro- nitrate
• Synonyms: 5-nitrobenzimidazole nitrate

Database IDs

• CAS Number: 27896-84-0

CALCULATED PROPERTIES

• Acid pKa: 11.091564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1898811
• LogD (pH = 7.4): 1.1992862
• Log P: 1.1994882
• Molar Refractivity: 41.289 cm^3
• Polarizability: 16.514202 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%