6-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 58760
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(ccc2c(c1)NC(=O)C2=O)C
• Canonical SMILES: Cc1ccc2c(c1)NC(=O)C2=O
• InChI: InChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: VFJUMJDSHGVFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: indole-2,3-dione, 6-methyl-
• Synonyms: 6-Methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 1128-47-8
• MDL Number: MFCD01718832
• PubChem SID: 162063523
• PubChem CID: 14318

CALCULATED PROPERTIES

• Acid pKa: 8.924554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1148098
• LogD (pH = 7.4): 2.1028225
• Log P: 2.114965
• Molar Refractivity: 45.5162 cm^3
• Polarizability: 16.303368 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false