1-[2-(cyclohex-1-en-1-yl)ethyl]imidazolidine-2,4,5-trione

• ChemBase ID: 239233
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: N1(C(=O)NC(=O)C1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1NC(=O)C(=O)N1CCC1=CCCCC1
• InChI: InChI=1S/C11H14N2O3/c14-9-10(15)13(11(16)12-9)7-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,12,14,16)
• InChIKey: NRUFLMQCHNBGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(cyclohex-1-en-1-yl)ethyl]imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-[2-(cyclohex-1-en-1-yl)ethyl]imidazolidine-2,4,5-trione
• Synonyms: 1-(2-cyclohex-1-en-1-ylethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD06355937
• PubChem SID: 164295143
• PubChem CID: 2492647

CALCULATED PROPERTIES

• Acid pKa: 7.335757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0890964
• LogD (pH = 7.4): 0.76668364
• Log P: 1.0953174
• Molar Refractivity: 57.5953 cm^3
• Polarizability: 21.84917 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%