7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 123980
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c12c(NC(=O)C1=O)c(cc(c2)C)Br
• Canonical SMILES: Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
• InChI: InChI=1S/C9H6BrNO2/c1-4-2-5-7(6(10)3-4)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-bromo-5-methyl-1H-indole-2,3-dione
• Synonyms: 7-bromo-5-methylindoline-2,3-dione; 7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione; 7-bromo-5-methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 108938-16-5
• MDL Number: MFCD00462954
• PubChem SID: 162218333
• PubChem CID: 611621

CALCULATED PROPERTIES

• Acid pKa: 8.567159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8833642
• LogD (pH = 7.4): 2.8565953
• Log P: 2.8837175
• Molar Refractivity: 53.139 cm^3
• Polarizability: 19.241323 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%