6-bromo-1H-indole-4-carbonitrile

• ChemBase ID: 813286
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: c1cc2c(cc(cc2[nH]1)Br)C#N
• Canonical SMILES: N#Cc1cc(Br)cc2c1cc[nH]2
• InChI: InChI=1S/C9H5BrN2/c10-7-3-6(5-11)8-1-2-12-9(8)4-7/h1-4,12H
• InChIKey: ZGACZDHTHZGXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indole-4-carbonitrile
• IUPAC Traditional name: 6-bromo-1H-indole-4-carbonitrile
• Synonyms: 6-BROMO-4-CYANOINDOLE

Database IDs

• CAS Number: 374633-26-8

CALCULATED PROPERTIES

• Acid pKa: 15.362171
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6968567
• LogD (pH = 7.4): 2.6968567
• Log P: 2.6968567
• Molar Refractivity: 50.4889 cm^3
• Polarizability: 20.067995 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%