1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113847
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1(C(=O)NC(=O)CC1=O)c1cc(ccc1)C
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1cccc(c1)C
• InChI: InChI=1S/C11H10N2O3/c1-7-3-2-4-8(5-7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: KBLDDZJBNOUYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-(3-Methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD01052227
• PubChem SID: 162098782
• PubChem CID: 2275401

CALCULATED PROPERTIES

• Acid pKa: 3.6729188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67669857
• LogD (pH = 7.4): -1.9326
• Log P: 1.1240128
• Molar Refractivity: 55.6903 cm^3
• Polarizability: 21.257761 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.811

Product Information

• Purity: 95+%