1-phenyl-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 106836
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: O=c1[nH]n(c(=O)cc1)c1ccccc1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)
• InChIKey: KJEBAQNNTMWJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-phenyl-2H-pyridazine-3,6-dione
• Synonyms: 3-HYDROXY-1-PHENYL-6-PYRIDAZONE

Database IDs

• CAS Number: 1698-54-0
• PubChem SID: 162092924
• PubChem CID: 74333

CALCULATED PROPERTIES

• Acid pKa: 4.254233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12376266
• LogD (pH = 7.4): -0.27286696
• Log P: 0.6676739
• Molar Refractivity: 51.3257 cm^3
• Polarizability: 19.138758 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true