2-(3-chloro-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 88324
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: O=C1c2c(cccc2)C(=O)N1CC(=O)CCl
• Canonical SMILES: ClCC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8ClNO3/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16/h1-4H,5-6H2
• InChIKey: GUEXBHONHJVHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(3-chloro-2-oxopropyl)isoindole-1,3-dione
• Synonyms: 2-(3-Chloro-2-oxoprop-1-yl)-1H-isoindole-1,3(2H)-dione; N-(3-Chloro-2-oxoprop-1-yl)phthalimide

Database IDs

• CAS Number: 35750-02-8
• PubChem SID: 162075297
• PubChem CID: 223787

CALCULATED PROPERTIES

• Acid pKa: 16.299482
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2620517
• LogD (pH = 7.4): 1.2620517
• Log P: 1.2620517
• Molar Refractivity: 58.6004 cm^3
• Polarizability: 21.671597 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant