6,7-dichloro-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 271097
• Molecular Formular: C8H5Cl2NO2
• Molecular Mass: 218.0368
• Monoisotopic Mass: 216.96973377
• SMILES: c12NC(=O)C(c1ccc(c2Cl)Cl)O
• Canonical SMILES: O=C1Nc2c(C1O)ccc(c2Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12/h1-2,7,12H,(H,11,13)
• InChIKey: AUJFLDIJFALDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 6,7-dichloro-3-hydroxy-1,3-dihydroindol-2-one
• Synonyms: 6,7-dichloro-3-hydroxy-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD14641088
• PubChem SID: 164327007
• PubChem CID: 54592574

CALCULATED PROPERTIES

• Acid pKa: 11.133862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5649801
• LogD (pH = 7.4): 1.5649045
• Log P: 1.5649811
• Molar Refractivity: 50.5327 cm^3
• Polarizability: 19.025661 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.639

Product Information

• Purity: 95%