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

• ChemBase ID: 59398
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N1(C(=O)C(=O)c2c1c(ccc2)C)C
• Canonical SMILES: O=C1N(C)c2c(C1=O)cccc2C
• InChI: InChI=1S/C10H9NO2/c1-6-4-3-5-7-8(6)11(2)10(13)9(7)12/h3-5H,1-2H3
• InChIKey: UVIBNQOZLYICJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91790-39-5
• MDL Number: MFCD00565658
• PubChem SID: 162064161
• PubChem CID: 4730265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.329031
• LogD (pH = 7.4): 1.329031
• Log P: 1.329031
• Molar Refractivity: 48.6321 cm^3
• Polarizability: 18.138561 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false