4,5-dichloro-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 85055
• Molecular Formular: C4H2Cl2N2O2
• Molecular Mass: 180.97688
• Monoisotopic Mass: 179.94933267
• SMILES: [nH]1c(=O)c(c(c(=O)[nH]1)Cl)Cl
• Canonical SMILES: Clc1c(=O)[nH][nH]c(=O)c1Cl
• InChI: InChI=1S/C4H2Cl2N2O2/c5-1-2(6)4(10)8-7-3(1)9/h(H,7,9)(H,8,10)
• InChIKey: VNYHXKVIOVXVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4,5-dichloro-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4,5-dichloro-1,2,3,6-tetrahydropyridazine-3,6-dione

Database IDs

• MDL Number: MFCD00275452
• PubChem SID: 162072171
• PubChem CID: 241446

CALCULATED PROPERTIES

• Acid pKa: 0.4068527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6389279
• LogD (pH = 7.4): -1.7761109
• Log P: 0.1076107
• Molar Refractivity: 36.234 cm^3
• Polarizability: 13.612879 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true