5-(2-chloropyridin-3-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 240308
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: C1(C(=O)NC(=O)N1)(c1c(nccc1)Cl)C
• Canonical SMILES: CC1(NC(=O)NC1=O)c1cccnc1Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-9(7(14)12-8(15)13-9)5-3-2-4-11-6(5)10/h2-4H,1H3,(H2,12,13,14,15)
• InChIKey: XCMBHVGFDBODBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloropyridin-3-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-chloropyridin-3-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(2-chloropyridin-3-yl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD22392111
• PubChem SID: 164296218
• PubChem CID: 71756521

CALCULATED PROPERTIES

• Acid pKa: 9.285584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5254449
• LogD (pH = 7.4): 0.5199731
• Log P: 0.52552426
• Molar Refractivity: 53.8265 cm^3
• Polarizability: 20.54147 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%