1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61297
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C=CC1=O)CCc1ccccc1
• Canonical SMILES: O=C1C=CC(=O)N1CCc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h1-7H,8-9H2
• InChIKey: YDGBGLKCFQULNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-phenylethyl)pyrrole-2,5-dione
• Synonyms: 1-Phenethyl-pyrrole-2,5-dione; 1-(2-Phenylethyl)-1H-pyrrole-2,5-dione; 1-phenethyl-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 6943-90-4
• MDL Number: MFCD00022583
• PubChem SID: 162027038
• PubChem CID: 243296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6009074
• LogD (pH = 7.4): 1.6009074
• Log P: 1.6009074
• Molar Refractivity: 57.6157 cm^3
• Polarizability: 21.685862 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.917

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%