ethyl 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate

• ChemBase ID: 293031
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: CCOC(=O)c1ccc2CNC(=O)c2c1
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C11H11NO3/c1-2-15-11(14)7-3-4-8-6-12-10(13)9(8)5-7/h3-5H,2,6H2,1H3,(H,12,13)
• InChIKey: RZYGNJUDZYBZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
• Synonyms: Ethyl 3-oxoisoindoline-5-carboxylate

Database IDs

• CAS Number: 1261631-07-5
• PubChem SID: 180678562
• PubChem CID: 60150229

CALCULATED PROPERTIES

• Acid pKa: 13.280849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1590743
• LogD (pH = 7.4): 1.1590738
• Log P: 1.1590744
• Molar Refractivity: 55.3616 cm^3
• Polarizability: 20.56109 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%