3-bromo-1H-indazole-5-carbonitrile

• ChemBase ID: 796665
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: c1(n[nH]c2ccc(cc12)C#N)Br
• Canonical SMILES: Brc1n[nH]c2c1cc(cc2)C#N
• InChI: InChI=1S/C8H4BrN3/c9-8-6-3-5(4-10)1-2-7(6)11-12-8/h1-3H,(H,11,12)
• InChIKey: WVHZCDQLDZQYPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indazole-5-carbonitrile
• IUPAC Traditional name: 3-bromo-1H-indazole-5-carbonitrile
• Synonyms: 3-BroMo-1H-indazole-5-carbonitrile

Database IDs

• CAS Number: 395101-67-4

CALCULATED PROPERTIES

• Acid pKa: 10.099423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1266675
• LogD (pH = 7.4): 2.1258328
• Log P: 2.1266785
• Molar Refractivity: 50.2597 cm^3
• Polarizability: 19.292006 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%