3-(6-bromo-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 38305
• Molecular Formular: C11H7BrN2O
• Molecular Mass: 263.09008
• Monoisotopic Mass: 261.97417485
• SMILES: [nH]1cc(c2ccc(cc12)Br)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1ccc(c2)Br
• InChI: InChI=1S/C11H7BrN2O/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7/h1-2,5-6,14H,3H2
• InChIKey: ZESUTWLLHSUQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(6-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 6-Bromo-3-cyanoacetylindol

Database IDs

• MDL Number: MFCD11849916
• PubChem SID: 161001612
• PubChem CID: 46737195

CALCULATED PROPERTIES

• Acid pKa: 12.497238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3485851
• LogD (pH = 7.4): 2.3485818
• Log P: 2.3485854
• Molar Refractivity: 60.4935 cm^3
• Polarizability: 23.698479 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false