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

• ChemBase ID: 57865
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1(c(cc2c(c1)C(=O)C(=O)N2)Br)C
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)Br)C
• InChI: InChI=1S/C9H6BrNO2/c1-4-2-5-7(3-6(4)10)11-9(13)8(5)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: DQZFCBOXZKQQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-bromo-5-methyl-1H-indole-2,3-dione
• Synonyms: 6-Bromo-5-methyl-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00560760
• PubChem SID: 162062628
• PubChem CID: 1718647

CALCULATED PROPERTIES

• Acid pKa: 8.947444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8835704
• LogD (pH = 7.4): 2.8721895
• Log P: 2.8837175
• Molar Refractivity: 53.139 cm^3
• Polarizability: 19.238096 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false