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

• ChemBase ID: 113223
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2C
• InChI: InChI=1S/C9H6BrNO2/c1-11-7-3-2-5(10)4-6(7)8(12)9(11)13/h2-4H,1H3
• InChIKey: GEEDYJPPYNIZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2058-72-2
• MDL Number: MFCD00456313
• PubChem SID: 162097803
• PubChem CID: 16357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5843623
• LogD (pH = 7.4): 1.5843623
• Log P: 1.5843623
• Molar Refractivity: 51.2137 cm^3
• Polarizability: 19.304958 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.352

Product Information

• Purity: 95+%