4,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 56072
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1c2c(ccc(C)c2C(=O)C1=O)C
• Canonical SMILES: Cc1ccc(c2c1C(=O)C(=O)N2)C
• InChI: InChI=1S/C10H9NO2/c1-5-3-4-6(2)8-7(5)9(12)10(13)11-8/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: VYRDPBOVRAVNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4,7-dimethyl-1H-indole-2,3-dione
• Synonyms: 4,7-Dimethyl-1H-indole-2,3-dione; 4,7-dimethylindoline-2,3-dione

Database IDs

• CAS Number: 15540-90-6
• MDL Number: MFCD00047217
• PubChem SID: 162060835
• PubChem CID: 3264931

CALCULATED PROPERTIES

• Acid pKa: 8.970176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6282465
• LogD (pH = 7.4): 2.617438
• Log P: 2.6283863
• Molar Refractivity: 50.5574 cm^3
• Polarizability: 18.064568 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.826

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%