2-benzyl-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 43013
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: N1(C(=O)C2C(C1=O)CC(=C(C2)C)C)Cc1ccccc1
• Canonical SMILES: O=C1C2CC(=C(CC2C(=O)N1Cc1ccccc1)C)C
• InChI: InChI=1S/C17H19NO2/c1-11-8-14-15(9-12(11)2)17(20)18(16(14)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3
• InChIKey: LWHPATCRRWDZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• Synonyms: 2-Benzyl-5,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD00617098
• PubChem SID: 162047776
• PubChem CID: 2849747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5908625
• LogD (pH = 7.4): 2.5908625
• Log P: 2.5908625
• Molar Refractivity: 78.0201 cm^3
• Polarizability: 30.164284 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%