5-bromo-1H-indole-2-carbonitrile

• ChemBase ID: 292729
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: Brc1cc2c([nH]c(c2)C#N)cc1
• Canonical SMILES: N#Cc1cc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H5BrN2/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4,12H
• InChIKey: PWYJCECTKKQOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-2-carbonitrile
• IUPAC Traditional name: 5-bromo-1H-indole-2-carbonitrile
• Synonyms: 5-Bromo-1H-indole-2-carbonitrile

Database IDs

• CAS Number: 902772-13-8
• PubChem SID: 180678260
• PubChem CID: 68473340

CALCULATED PROPERTIES

• Acid pKa: 12.455052
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6168578
• LogD (pH = 7.4): 2.6168544
• Log P: 2.6168578
• Molar Refractivity: 50.3664 cm^3
• Polarizability: 20.06965 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%