6-(2-chlorophenyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 251024
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: N1C(=O)NC(CC1=O)c1c(Cl)cccc1
• Canonical SMILES: O=C1NC(=O)NC(C1)c1ccccc1Cl
• InChI: InChI=1S/C10H9ClN2O2/c11-7-4-2-1-3-6(7)8-5-9(14)13-10(15)12-8/h1-4,8H,5H2,(H2,12,13,14,15)
• InChIKey: WUIXYAGXETURNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chlorophenyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 6-(2-chlorophenyl)-1,3-diazinane-2,4-dione
• Synonyms: 6-(2-chlorophenyl)-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD05262766
• PubChem SID: 164306934
• PubChem CID: 3403690

CALCULATED PROPERTIES

• Acid pKa: 11.407249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1750766
• LogD (pH = 7.4): 1.1750349
• Log P: 1.1750771
• Molar Refractivity: 54.8331 cm^3
• Polarizability: 21.32013 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%