1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 85427
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: N1(c2c(cccc2CC)CC)C(=O)C=CC1=O
• Canonical SMILES: CCc1cccc(c1N1C(=O)C=CC1=O)CC
• InChI: InChI=1S/C14H15NO2/c1-3-10-6-5-7-11(4-2)14(10)15-12(16)8-9-13(15)17/h5-9H,3-4H2,1-2H3
• InChIKey: LNOKVKHZEYOLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,6-diethylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione; N-(2,6-Diethylphenyl)maleimide; N-(2,6-二乙基苯)马来酸

Database IDs

• CAS Number: 38167-72-5
• MDL Number: MFCD00173826
• PubChem SID: 162072543
• PubChem CID: 300890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.161708
• LogD (pH = 7.4): 3.1617117
• Log P: 3.1617117
• Molar Refractivity: 67.3101 cm^3
• Polarizability: 25.19652 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%