5,6-dichloro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 287966
• Molecular Formular: C8H3Cl2NO2
• Molecular Mass: 216.02092
• Monoisotopic Mass: 214.9540837
• SMILES: O=C1Nc2c(cc(Cl)c(Cl)c2)C1=O
• Canonical SMILES: O=C1Nc2c(C1=O)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C8H3Cl2NO2/c9-4-1-3-6(2-5(4)10)11-8(13)7(3)12/h1-2H,(H,11,12,13)
• InChIKey: KIFKRDLEAQUAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5,6-dichloro-1H-indole-2,3-dione
• Synonyms: 5,6-Dichloroindoline-2,3-dione; 5,6-Dichloro-1H-indole-2,3-dione

Database IDs

• CAS Number: 1677-48-1
• PubChem SID: 180673497
• PubChem CID: 11009341

CALCULATED PROPERTIES

• Acid pKa: 8.825125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8094378
• LogD (pH = 7.4): 2.7944264
• Log P: 2.809633
• Molar Refractivity: 50.0846 cm^3
• Polarizability: 18.47026 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%