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

• ChemBase ID: 230663
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C=CC1=O)c1c(cccc1C)C
• Canonical SMILES: O=C1C=CC(=O)N1c1c(C)cccc1C
• InChI: InChI=1S/C12H11NO2/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(13)15/h3-7H,1-2H3
• InChIKey: VMDQUQBEIFMAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,6-Dimethyl-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 1206-49-1
• MDL Number: MFCD00022568
• PubChem SID: 164286573
• PubChem CID: 236791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2725708
• LogD (pH = 7.4): 2.2725744
• Log P: 2.2725744
• Molar Refractivity: 58.1081 cm^3
• Polarizability: 21.516493 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%