6,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 27570
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c12NC(=O)C(=O)c1ccc(c2C)C
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C10H9NO2/c1-5-3-4-7-8(6(5)2)11-10(13)9(7)12/h3-4H,1-2H3,(H,11,12,13)
• InChIKey: GVRLEGBOODEAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6,7-dimethyl-1H-indole-2,3-dione
• Synonyms: 6,7-Dimethyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 20205-43-0
• MDL Number: MFCD00047221
• PubChem SID: 160990877
• PubChem CID: 1810511

CALCULATED PROPERTIES

• Acid pKa: 8.970488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6282468
• LogD (pH = 7.4): 2.617446
• Log P: 2.6283863
• Molar Refractivity: 50.5574 cm^3
• Polarizability: 18.063948 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Partition Coefficient: 1.036
• Hydrophobicity(logP): 1.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%