1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)imidazolidine-2,4,5-trione

• ChemBase ID: 237085
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: N1(C(=O)NC(=O)C1=O)C(C1C2CC(C1)CC2)C
• Canonical SMILES: O=C1NC(=O)C(=O)N1C(C1CC2CC1CC2)C
• InChI: InChI=1S/C12H16N2O3/c1-6(9-5-7-2-3-8(9)4-7)14-11(16)10(15)13-12(14)17/h6-9H,2-5H2,1H3,(H,13,15,17)
• InChIKey: BTXZCCVESILKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(1-{bicyclo[2.2.1]heptan-2-yl}ethyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(1-bicyclo[2.2.1]hept-2-ylethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD08729188
• PubChem SID: 164292995
• PubChem CID: 4598037

CALCULATED PROPERTIES

• Acid pKa: 7.328575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2102766
• LogD (pH = 7.4): 0.88419056
• Log P: 1.2166005
• Molar Refractivity: 59.1801 cm^3
• Polarizability: 23.214912 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%