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

• ChemBase ID: 61288
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(c2c(ccc(c2)C)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cc(C)ccc1C
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-9(2)10(7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
• InChIKey: JTMRNNLDGAGYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,5-Dimethylphenyl)-1H-pyrrole-2,5-dione; 1-(2,5-Dimethyl-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 31489-19-7
• MDL Number: MFCD00175392
• PubChem SID: 162027029
• PubChem CID: 709153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2725725
• LogD (pH = 7.4): 2.2725744
• Log P: 2.2725744
• Molar Refractivity: 58.1081 cm^3
• Polarizability: 21.515457 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%