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

• ChemBase ID: 244469
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: c12c([nH]cc2)cc(C#N)cc1Br
• Canonical SMILES: N#Cc1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H5BrN2/c10-8-3-6(5-11)4-9-7(8)1-2-12-9/h1-4,12H
• InChIKey: LIXMZLHXLYDHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 374633-29-1
• MDL Number: MFCD03095209
• PubChem SID: 164300379
• PubChem CID: 24728883

CALCULATED PROPERTIES

• Acid pKa: 15.363818
• 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: 20.068739 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%; 98%