4-bromo-6-methoxy-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 244656
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: c12c(NC(=O)C1=O)cc(cc2Br)OC
• Canonical SMILES: COc1cc2NC(=O)C(=O)c2c(c1)Br
• InChI: InChI=1S/C9H6BrNO3/c1-14-4-2-5(10)7-6(3-4)11-9(13)8(7)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: QMAKAPONRWYZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-methoxy-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-bromo-6-methoxy-1H-indole-2,3-dione
• Synonyms: 4-bromo-6-methoxy-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD23144010
• PubChem SID: 164300566
• PubChem CID: 71757561

CALCULATED PROPERTIES

• Acid pKa: 8.70262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.212366
• LogD (pH = 7.4): 2.1925879
• Log P: 2.212625
• Molar Refractivity: 54.561 cm^3
• Polarizability: 20.075678 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.75

Product Information

• Purity: 95%