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

• ChemBase ID: 58761
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1cc(c2c(c1)NC(=O)C2=O)C
• Canonical SMILES: O=C1Nc2c(C1=O)c(C)ccc2
• InChI: InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)8(11)9(12)10-6/h2-4H,1H3,(H,10,11,12)
• InChIKey: KDICASSDSSYKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: indole-2,3-dione, 6-methyl-
• Synonyms: 4-Methyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 1128-44-5
• MDL Number: MFCD00463404
• PubChem SID: 162063524
• PubChem CID: 583906

CALCULATED PROPERTIES

• Acid pKa: 8.927139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1148107
• LogD (pH = 7.4): 2.1028936
• Log P: 2.114965
• Molar Refractivity: 45.5162 cm^3
• Polarizability: 16.304234 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