3,3-dichloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 60715
• Molecular Formular: C8H5Cl2NO
• Molecular Mass: 202.0374
• Monoisotopic Mass: 200.97481915
• SMILES: C1(C(=O)Nc2c1cccc2)(Cl)Cl
• Canonical SMILES: O=C1Nc2c(C1(Cl)Cl)cccc2
• InChI: InChI=1S/C8H5Cl2NO/c9-8(10)5-3-1-2-4-6(5)11-7(8)12/h1-4H,(H,11,12)
• InChIKey: WGGLCBPNOIWKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3,3-dichloro-1H-indol-2-one
• Synonyms: 3,3-Dichloro-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD00460619
• PubChem SID: 162026456
• PubChem CID: 719018

CALCULATED PROPERTIES

• Acid pKa: 11.910934
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7069128
• LogD (pH = 7.4): 2.7069001
• Log P: 2.706913
• Molar Refractivity: 49.5407 cm^3
• Polarizability: 18.224075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false