2-(5-bromo-1H-indol-3-yl)acetonitrile

• ChemBase ID: 269484
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: [nH]1cc(c2c1ccc(c2)Br)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C10H7BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3H2
• InChIKey: QPEAZVAMEMXQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(5-bromo-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09954795
• PubChem SID: 164325394
• PubChem CID: 13805944

CALCULATED PROPERTIES

• Acid pKa: 14.149743
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5364575
• LogD (pH = 7.4): 2.5364575
• Log P: 2.5364575
• Molar Refractivity: 55.0542 cm^3
• Polarizability: 21.747719 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%