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

• ChemBase ID: 122327
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6H,4-5H2,1H3,(H,16,17)
• InChIKey: HREYQVXEFODUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216680
• PubChem CID: 2208969

CALCULATED PROPERTIES

• Acid pKa: 3.5474885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4182694
• LogD (pH = 7.4): -2.8329456
• Log P: 0.5277065
• Molar Refractivity: 62.5112 cm^3
• Polarizability: 22.827911 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true