2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 311938
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CC
• Canonical SMILES: CCN1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: FMHDMAFJLDZEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-ethyl-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 137247-85-9
• MDL Number: MFCD02905134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0139648
• LogD (pH = 7.4): -2.4289877
• Log P: 0.93148994
• Molar Refractivity: 56.2163 cm^3
• Polarizability: 20.254332 Å^3
• Polar Surface Area: 74.68 Å^2