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

• ChemBase ID: 260054
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N1(C(=O)C=CC1=O)C1C(C)CCCC1
• Canonical SMILES: CC1CCCCC1N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H15NO2/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(12)14/h6-9H,2-5H2,1H3
• InChIKey: RLTBRRMSUZLBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylcyclohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2-methylcyclohexyl)pyrrole-2,5-dione
• Synonyms: 1-(2-methylcyclohexyl)-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11149220
• PubChem SID: 164315964
• PubChem CID: 19356716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7520165
• LogD (pH = 7.4): 1.7520165
• Log P: 1.7520165
• Molar Refractivity: 53.7339 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: 40 - 42°C
• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%