2-[2-oxo-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 798878
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: C1(=O)N(C(=O)c2c1cccc2)CC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H10N2O3/c18-13(10-4-3-7-16-8-10)9-17-14(19)11-5-1-2-6-12(11)15(17)20/h1-8H,9H2
• InChIKey: GCUNADHDFAEVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-oxo-2-(pyridin-3-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-(2-oxo-2-(pyridin-3-yl)ethyl)isoindoline-1,3-dione

Database IDs

• CAS Number: 800402-00-0

CALCULATED PROPERTIES

• Acid pKa: 14.845639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92485744
• LogD (pH = 7.4): 0.9315627
• Log P: 0.931649
• Molar Refractivity: 71.9563 cm^3
• Polarizability: 26.589325 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%