5-(2-chloroacetyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 239097
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: C1(=O)Nc2c(C1(C)C)cc(C(=O)CCl)cc2
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2
• InChI: InChI=1S/C12H12ClNO2/c1-12(2)8-5-7(10(15)6-13)3-4-9(8)14-11(12)16/h3-5H,6H2,1-2H3,(H,14,16)
• InChIKey: DYFQBCCRZMIKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-3,3-dimethyl-1H-indol-2-one
• Synonyms: 5-(2-chloroacetyl)-3,3-dimethyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD16320015
• PubChem SID: 164295007
• PubChem CID: 10752379

CALCULATED PROPERTIES

• Acid pKa: 12.823194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.266042
• LogD (pH = 7.4): 2.2660406
• Log P: 2.266042
• Molar Refractivity: 63.8164 cm^3
• Polarizability: 23.741266 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%