5-bromo-4-nitro-1H-1,3-benzodiazole

• ChemBase ID: 798580
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c12[nH]cnc1c(c(cc2)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccc2c1nc[nH]2
• InChI: InChI=1S/C7H4BrN3O2/c8-4-1-2-5-6(10-3-9-5)7(4)11(12)13/h1-3H,(H,9,10)
• InChIKey: DIXVWNMTELJZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-4-nitro-1H-1,3-benzodiazole
• Synonyms: 5-bromo-4-nitro-1h-benzimidazole

Database IDs

• CAS Number: 281190-51-0

CALCULATED PROPERTIES

• Acid pKa: 9.268244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.967873
• LogD (pH = 7.4): 1.962993
• Log P: 1.9682409
• Molar Refractivity: 48.9118 cm^3
• Polarizability: 19.445272 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%