6-bromo-1H-indazole-4-carbonitrile

• ChemBase ID: 289181
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: Brc1cc(C#N)c2cn[nH]c2c1
• Canonical SMILES: N#Cc1cc(Br)cc2c1cn[nH]2
• InChI: InChI=1S/C8H4BrN3/c9-6-1-5(3-10)7-4-11-12-8(7)2-6/h1-2,4H,(H,11,12)
• InChIKey: ILGPSFSWRANYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole-4-carbonitrile
• IUPAC Traditional name: 6-bromo-1H-indazole-4-carbonitrile
• Synonyms: 6-Bromo-1H-indazole-4-carbonitrile

Database IDs

• CAS Number: 898747-00-7
• PubChem SID: 180674712
• PubChem CID: 24728918

CALCULATED PROPERTIES

• Acid pKa: 12.731252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9211481
• LogD (pH = 7.4): 1.9211544
• Log P: 1.9211565
• Molar Refractivity: 49.4175 cm^3
• Polarizability: 19.23289 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%