methyl 1-oxo-2,3-dihydro-1H-isoindole-4-carboxylate

• ChemBase ID: 800703
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: C1(=O)NCc2c1cccc2C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1CNC2=O
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)7-4-2-3-6-8(7)5-11-9(6)12/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: BMRZRLGPOMISSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-2,3-dihydro-1H-isoindole-4-carboxylate
• IUPAC Traditional name: methyl 1-oxo-2,3-dihydroisoindole-4-carboxylate
• Synonyms: METHYL 1-OXOISOINDOLINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Molar Refractivity: 50.613 cm^3
• Polarizability: 18.731298 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.08173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80226636
• LogD (pH = 7.4): 0.8022656
• Log P: 0.8022664

PROPERTIES

Product Information

• Purity: 98%