4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid

• ChemBase ID: 311682
• Molecular Formular: C11H8N2O5
• Molecular Mass: 248.19162
• Monoisotopic Mass: 248.04332137
• SMILES: C1(=O)N(C(=O)CC(=O)N1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H8N2O5/c14-8-5-9(15)13(11(18)12-8)7-3-1-6(2-4-7)10(16)17/h1-4H,5H2,(H,16,17)(H,12,14,18)
• InChIKey: SKYMCNSGBAFSNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2,4,6-trioxo-1,3-diazinan-1-yl)benzoic acid
• Synonyms: 4-(2,4,6-trioxotetrahydropyrimidin-1(2H)-yl)benzoic acid

Database IDs

• CAS Number: 54185-33-0
• MDL Number: MFCD00845866

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1134398
• LogD (pH = 7.4): -5.986187
• Log P: 0.26817432
• Molar Refractivity: 57.9053 cm^3
• Polarizability: 21.965338 Å^3
• Polar Surface Area: 103.78 Å^2