ethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate

• ChemBase ID: 58404
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H11NO4/c1-2-17-10(14)7-13-11(15)8-5-3-4-6-9(8)12(13)16/h3-6H,2,7H2,1H3
• InChIKey: NYNCZOLNVTXTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
• Synonyms: Ethyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetate

Database IDs

• MDL Number: MFCD00023083
• PubChem SID: 162063167
• PubChem CID: 95202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8977844
• LogD (pH = 7.4): 0.8977844
• Log P: 0.8977844
• Molar Refractivity: 59.8138 cm^3
• Polarizability: 22.341047 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false