4,6-dimethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 123648
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1(=O)Nc2c(C1=O)c(cc(c2)C)C
• Canonical SMILES: Cc1cc2NC(=O)C(=O)c2c(c1)C
• InChI: InChI=1S/C10H9NO2/c1-5-3-6(2)8-7(4-5)11-10(13)9(8)12/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: SHOAYKZGNWFWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,6-dimethyl-1H-indole-2,3-dione
• Synonyms: 4,6-dimethylindoline-2,3-dione; 4,6-Dimethyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 49820-06-6
• MDL Number: MFCD03103379
• PubChem SID: 162218001
• PubChem CID: 2386161

CALCULATED PROPERTIES

• Acid pKa: 8.926352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6282318
• LogD (pH = 7.4): 2.6162934
• Log P: 2.6283863
• Molar Refractivity: 50.5574 cm^3
• Polarizability: 18.064445 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.826

Product Information

• Purity: 95%