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

• ChemBase ID: 57931
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)C
• Canonical SMILES: CC(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H9NO3/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3
• InChIKey: STMRGLKPBJVVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-oxopropyl)isoindole-1,3-dione
• Synonyms: 2-(2-Oxopropyl)-1H-isoindole-1,3(2H)-dione; N-Acetonylphthalimide; 1-(N-Phthalimidyl)-2-propanone; Phthalimidoacetone; N-Acetonylphthalimide; N-丙酮基邻苯二甲酰亚胺

Database IDs

• CAS Number: 3416-57-7
• MDL Number: MFCD00088346
• PubChem SID: 162062694
• PubChem CID: 235046

CALCULATED PROPERTIES

• Acid pKa: 18.950762
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.72470796
• LogD (pH = 7.4): 0.72470796
• Log P: 0.72470796
• Molar Refractivity: 53.8472 cm^3
• Polarizability: 19.774714 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF
• Apperance: White Solid
• Partition Coefficient: 0.752

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C11H9NO3