3-bromo-1H-indole-2-carbonitrile

• ChemBase ID: 66028
• Molecular Formular: C9H5BrN2
• Molecular Mass: 221.0534
• Monoisotopic Mass: 219.96361017
• SMILES: c1(c(c2c([nH]1)cccc2)Br)C#N
• Canonical SMILES: N#Cc1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C9H5BrN2/c10-9-6-3-1-2-4-7(6)12-8(9)5-11/h1-4,12H
• InChIKey: FRCQWPZGXKILDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1H-indole-2-carbonitrile
• IUPAC Traditional name: 3-bromo-1H-indole-2-carbonitrile
• Synonyms: 3-Bromo-1H-indole-2-carbonitrile

Database IDs

• MDL Number: MFCD22126115
• PubChem SID: 162031767
• PubChem CID: 66545123

CALCULATED PROPERTIES

• Acid pKa: 11.356252
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6168573
• LogD (pH = 7.4): 2.6168156
• Log P: 2.6168578
• Molar Refractivity: 50.3664 cm^3
• Polarizability: 20.081705 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%