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

• ChemBase ID: 236520
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1(C(=O)C=C(C1=O)C)C1CCCCC1
• Canonical SMILES: O=C1C=C(C(=O)N1C1CCCCC1)C
• InChI: InChI=1S/C11H15NO2/c1-8-7-10(13)12(11(8)14)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3
• InChIKey: XXLSBWLCDXNJAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558250
• PubChem SID: 164292430
• PubChem CID: 19616649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7825942
• LogD (pH = 7.4): 1.7825942
• Log P: 1.7825942
• Molar Refractivity: 53.6194 cm^3
• Polarizability: 20.580362 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%