6-bromo-1H-indazole-3-carbonitrile

• ChemBase ID: 293517
• Molecular Formular: C8H4BrN3
• Molecular Mass: 222.04146
• Monoisotopic Mass: 220.95885914
• SMILES: N#Cc1n[nH]c2c1ccc(Br)c2
• Canonical SMILES: N#Cc1n[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C8H4BrN3/c9-5-1-2-6-7(3-5)11-12-8(6)4-10/h1-3H,(H,11,12)
• InChIKey: BNMHCHQOAQMIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole-3-carbonitrile
• IUPAC Traditional name: 6-bromo-1H-indazole-3-carbonitrile
• Synonyms: 6-Bromo-1H-indazole-3-carbonitrile

Database IDs

• CAS Number: 885278-24-0
• MDL Number: MFCD06659785
• PubChem SID: 180679048
• PubChem CID: 24728894

CALCULATED PROPERTIES

• Acid pKa: 9.736015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.306982
• LogD (pH = 7.4): 2.305057
• Log P: 2.3070068
• Molar Refractivity: 49.0455 cm^3
• Polarizability: 19.239685 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%