methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate

• ChemBase ID: 246213
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H9NO5/c1-18-12(17)9(14)6-13-10(15)7-4-2-3-5-8(7)11(13)16/h2-5H,6H2,1H3
• InChIKey: CRFRUUGFDCLUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate
• IUPAC Traditional name: methyl 3-(1,3-dioxoisoindol-2-yl)-2-oxopropanoate
• Synonyms: methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-2-oxopropanoate

Database IDs

• MDL Number: MFCD23144250
• PubChem SID: 164302123
• PubChem CID: 11831747

CALCULATED PROPERTIES

• Acid pKa: 16.950262
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0635295
• LogD (pH = 7.4): 1.0635295
• Log P: 1.0635295
• Molar Refractivity: 60.4112 cm^3
• Polarizability: 22.48806 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%