2-benzyl-octahydro-1H-isoindole-1,3,5-trione

• ChemBase ID: 253721
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: N1(C(=O)C2C(C1=O)CCC(=O)C2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2C(C1)C(=O)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C15H15NO3/c17-11-6-7-12-13(8-11)15(19)16(14(12)18)9-10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
• InChIKey: QVGBOFYZGZBPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydro-1H-isoindole-1,3,5-trione
• IUPAC Traditional name: 2-benzyl-tetrahydro-3aH-isoindole-1,3,5-trione
• Synonyms: 2-benzyltetrahydro-1H-isoindole-1,3,5(2H,4H)-trione

Database IDs

• CAS Number: 22931-53-9
• MDL Number: MFCD00431954
• PubChem SID: 164309631
• PubChem CID: 2861804

CALCULATED PROPERTIES

• Acid pKa: 17.441729
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2868439
• LogD (pH = 7.4): 1.2868439
• Log P: 1.2868439
• Molar Refractivity: 68.9809 cm^3
• Polarizability: 26.8091 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%