3-bromo-4-nitro-1H-indazole

• ChemBase ID: 43496
• Molecular Formular: C7H4BrN3O2
• Molecular Mass: 242.02956
• Monoisotopic Mass: 240.94868838
• SMILES: c1ccc2c(c1[N+](=O)[O-])c(n[nH]2)Br
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(Br)n[nH]2
• InChI: InChI=1S/C7H4BrN3O2/c8-7-6-4(9-10-7)2-1-3-5(6)11(12)13/h1-3H,(H,9,10)
• InChIKey: BKYFEBHLYKLAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitro-1H-indazole
• IUPAC Traditional name: 3-bromo-4-nitro-1H-indazole
• Synonyms: 3-Bromo-4-nitro-1H-indazole

Database IDs

• CAS Number: 74209-17-9
• MDL Number: MFCD07781572
• PubChem SID: 162048259
• PubChem CID: 640601

CALCULATED PROPERTIES

• Acid pKa: 9.101709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2104604
• LogD (pH = 7.4): 2.202231
• Log P: 2.2105665
• Molar Refractivity: 51.8628 cm^3
• Polarizability: 19.494751 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%