2-(2-ethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 311868
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1N1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H13NO4/c1-2-10-5-3-4-6-14(10)18-15(19)12-8-7-11(17(21)22)9-13(12)16(18)20/h3-9H,2H2,1H3,(H,21,22)
• InChIKey: VFPCVSBORBLUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 690671-26-2
• MDL Number: MFCD03186529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.189793
• LogD (pH = 7.4): -0.18757993
• Log P: 3.1906304
• Molar Refractivity: 80.8875 cm^3
• Polarizability: 30.04272 Å^3
• Polar Surface Area: 74.68 Å^2