5-[2-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)diazen-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 798362
• Molecular Formular: C12H10N6O4
• Molecular Mass: 302.2456
• Monoisotopic Mass: 302.07635283
• SMILES: O=C1C(C(=O)NC(=O)N1)N=Nc1cc2c([nH]c(=O)[nH]2)cc1C
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)N=Nc1cc2[nH]c(=O)[nH]c2cc1C
• InChI: InChI=1S/C12H10N6O4/c1-4-2-6-7(14-11(21)13-6)3-5(4)17-18-8-9(19)15-12(22)16-10(8)20/h2-3,8H,1H3,(H2,13,14,21)(H2,15,16,19,20,22)
• InChIKey: RITYHZCLJGBCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)diazen-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[2-(6-methyl-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)diazen-1-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-((2,3-dihydro-6-methyl-2-oxo-1h-benzimidazol-5-yl)azo)barbituric acid

Database IDs

• CAS Number: 72102-84-2

CALCULATED PROPERTIES

• Acid pKa: 6.247523
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.43415812
• LogD (pH = 7.4): -0.65443516
• Log P: 0.5052519
• Molar Refractivity: 76.6149 cm^3
• Polarizability: 26.590143 Å^3
• Polar Surface Area: 141.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%