2-(4-bromo-1H-indol-3-yl)acetonitrile

• ChemBase ID: 243569
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: [nH]1cc(c2c1cccc2Br)CC#N
• Canonical SMILES: N#CCc1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C10H7BrN2/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6,13H,4H2
• InChIKey: CGFUOBNYUICDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-indol-3-yl)acetonitrile
• IUPAC Traditional name: 2-(4-bromo-1H-indol-3-yl)acetonitrile
• Synonyms: 2-(4-bromo-1H-indol-3-yl)acetonitrile

Database IDs

• MDL Number: MFCD09880076
• PubChem SID: 164299479
• PubChem CID: 11020839

CALCULATED PROPERTIES

• Acid pKa: 13.906175
• 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: 21.751545 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%