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

• ChemBase ID: 310511
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: C1(=O)N(c2c(C(=O)O)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)O
• InChI: InChI=1S/C11H10N2O4/c14-9-5-6-13(11(17)12-9)8-4-2-1-3-7(8)10(15)16/h1-4H,5-6H2,(H,15,16)(H,12,14,17)
• InChIKey: OBGZFHAFUJNQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)benzoic acid
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzoic acid

Database IDs

• CAS Number: 148673-97-6
• MDL Number: MFCD08060083

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.67451
• LogD (pH = 7.4): -3.0521839
• Log P: 0.3260097
• Molar Refractivity: 57.676 cm^3
• Polarizability: 21.814243 Å^3
• Polar Surface Area: 86.71 Å^2