2-ethyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 309722
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)N(Cc2c1c(C(=O)O)ccc2)CC
• Canonical SMILES: CCN1Cc2c(C1=O)c(ccc2)C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-2-12-6-7-4-3-5-8(11(14)15)9(7)10(12)13/h3-5H,2,6H2,1H3,(H,14,15)
• InChIKey: ACMIDQFSQCNVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-ethyl-3-oxo-1H-isoindole-4-carboxylic acid
• Synonyms: 2-ethyl-3-oxo-4-isoindolinecarboxylic acid

Database IDs

• MDL Number: MFCD08457198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84451973
• LogD (pH = 7.4): -2.301071
• Log P: 1.0368564
• Molar Refractivity: 55.4892 cm^3
• Polarizability: 20.320316 Å^3
• Polar Surface Area: 57.61 Å^2