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

• ChemBase ID: 113846
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1(C(=O)NC(=O)CC1=O)c1c(C)cccc1
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccccc1C
• InChI: InChI=1S/C11H10N2O3/c1-7-4-2-3-5-8(7)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: PDTAPBCSMRZOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-o-Tolyl-pyrimidine-2,4,6-trione

Database IDs

• MDL Number: MFCD00552519
• PubChem SID: 162100558
• PubChem CID: 2179721

CALCULATED PROPERTIES

• Acid pKa: 3.6826174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6675054
• LogD (pH = 7.4): -1.9268332
• Log P: 1.1240128
• Molar Refractivity: 55.6903 cm^3
• Polarizability: 21.258438 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.772

Product Information

• Purity: 95+%