4-bromo-1H-indole-7-carbonitrile

• ChemBase ID: 293119
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: N#Cc1ccc(Br)c2c1[nH]cc2
• Canonical SMILES: N#Cc1ccc(c2c1[nH]cc2)Br
• InChI: InChI=1S/C9H5BrN2/c10-8-2-1-6(5-11)9-7(8)3-4-12-9/h1-4,12H
• InChIKey: JRCFPOKROROTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indole-7-carbonitrile
• IUPAC Traditional name: 4-bromo-1H-indole-7-carbonitrile
• Synonyms: 4-Bromo-1H-indole-7-carbonitrile

Database IDs

• CAS Number: 1167055-46-0
• MDL Number: MFCD11845629
• PubChem SID: 180678650
• PubChem CID: 53399521

CALCULATED PROPERTIES

• Acid pKa: 14.64027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6968567
• LogD (pH = 7.4): 2.6968565
• Log P: 2.6968567
• Molar Refractivity: 50.4889 cm^3
• Polarizability: 20.07208 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%