1-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 114471
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-8-6-9(14)12(10(15)11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13,15)
• InChIKey: MECMQZBUZCGXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: 1-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

Database IDs

• MDL Number: MFCD00179931
• PubChem SID: 162099531
• PubChem CID: 262504

CALCULATED PROPERTIES

• Acid pKa: 3.7074685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1574184
• LogD (pH = 7.4): -2.4253533
• Log P: 0.6105914
• Molar Refractivity: 50.6491 cm^3
• Polarizability: 19.503933 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.476

Product Information

• Purity: 95%