1-benzyl-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 285984
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C(=CC1=O)C)Cc1ccccc1
• Canonical SMILES: O=C1C=C(C(=O)N1Cc1ccccc1)C
• InChI: InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: KOQFJKQRPZRORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-benzyl-3-methylpyrrole-2,5-dione
• Synonyms: 1-benzyl-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11642981
• PubChem SID: 180671515
• PubChem CID: 11435603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7077967
• LogD (pH = 7.4): 1.7077967
• Log P: 1.7077967
• Molar Refractivity: 57.2178 cm^3
• Polarizability: 21.683735 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.507

Product Information

• Purity: 95%