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

• ChemBase ID: 60690
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2C(=O)C
• InChI: InChI=1S/C10H6BrNO3/c1-5(13)12-8-3-2-6(11)4-7(8)9(14)10(12)15/h2-4H,1H3
• InChIKey: RWHNHBSIKDWLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-bromo-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-acetyl-5-bromoindole-2,3-dione
• Synonyms: 1-Acetyl-5-bromo-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD00117878
• PubChem SID: 162026431
• PubChem CID: 3146159

CALCULATED PROPERTIES

• Acid pKa: 19.083984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3492945
• LogD (pH = 7.4): 1.3492945
• Log P: 1.3492945
• Molar Refractivity: 55.8829 cm^3
• Polarizability: 21.288832 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false