5-bromo-1H-indole-3-carbonitrile

• ChemBase ID: 68082
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: [nH]1cc(c2cc(ccc12)Br)C#N
• Canonical SMILES: N#Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C9H5BrN2/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5,12H
• InChIKey: ZPUQCVKBNRGSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indole-3-carbonitrile
• IUPAC Traditional name: 5-bromo-1H-indole-3-carbonitrile
• Synonyms: 5-Bromo-3-cyanoindole; 5-Bromo-3-cyano-1H-indole; 5-Bromo-1H-indole-3-carbonitrile

Database IDs

• CAS Number: 90271-86-6
• MDL Number: MFCD04127133
• PubChem SID: 162033814
• PubChem CID: 3623354

CALCULATED PROPERTIES

• Acid pKa: 13.876065
• 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: 20.069473 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%