3-(5-bromo-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 22398
• Molecular Formular: C11H7BrN2O
• Molecular Mass: 263.09008
• Monoisotopic Mass: 261.97417485
• SMILES: C(#N)CC(=O)c1c[nH]c2c1cc(cc2)Br
• Canonical SMILES: Brc1cc2c(c[nH]c2cc1)C(=O)CC#N
• InChI: InChI=1S/C11H7BrN2O/c12-7-1-2-10-8(5-7)9(6-14-10)11(15)3-4-13/h1-2,5-6,14H,3H2
• InChIKey: JNOHABODURGTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(5-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 3-(5-Bromoindol-3-yl)-3-oxopropanenitrile; 3-(5-bromo-1H-indol-3-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD09839790
• PubChem SID: 160985705
• PubChem CID: 28306216

CALCULATED PROPERTIES

• Acid pKa: 8.388246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3480244
• LogD (pH = 7.4): 2.3061538
• Log P: 2.3485854
• Molar Refractivity: 60.4935 cm^3
• Polarizability: 23.69824 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%