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

• ChemBase ID: 71090
• Molecular Formular: C8H3BrClNO2
• Molecular Mass: 260.47192
• Monoisotopic Mass: 258.90356802
• SMILES: N1C(=O)C(=O)c2cc(c(cc12)Cl)Br
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)Cl)Br
• InChI: InChI=1S/C8H3BrClNO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: CBTNJOAZPMPZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06409069
• PubChem SID: 162036795
• PubChem CID: 18518621

CALCULATED PROPERTIES

• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.799768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.974134
• LogD (pH = 7.4): 2.9582388
• Log P: 2.974341
• Molar Refractivity: 52.9026 cm^3
• Polarizability: 19.5235 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false