2-benzyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 43006
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N1(C(=O)C2C(C1=O)CC=CC2)Cc1ccccc1
• Canonical SMILES: O=C1C2CC=CCC2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C15H15NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-7,12-13H,8-10H2
• InChIKey: KQVNCFJZEZPYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• Synonyms: 2-Benzyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 130076-29-8
• MDL Number: MFCD00523360
• PubChem SID: 162047769
• PubChem CID: 250491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.10414
• LogD (pH = 7.4): 2.10414
• Log P: 2.10414
• Molar Refractivity: 69.4561 cm^3
• Polarizability: 26.47957 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%