6-(2,4-dichlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 124624
• Molecular Formular: C10H6Cl2N2O
• Molecular Mass: 241.07344
• Monoisotopic Mass: 239.98571818
• SMILES: n1[nH]c(=O)ccc1c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H6Cl2N2O/c11-6-1-2-7(8(12)5-6)9-3-4-10(15)14-13-9/h1-5H,(H,14,15)
• InChIKey: VJBDJBZVJBHYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-dichlorophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(2,4-dichlorophenyl)-2H-pyridazin-3-one
• Synonyms: 6-(2,4-dichlorophenyl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218977
• PubChem CID: 43583824

CALCULATED PROPERTIES

• Acid pKa: 10.340151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5679665
• LogD (pH = 7.4): 2.5675306
• Log P: 2.567972
• Molar Refractivity: 60.313 cm^3
• Polarizability: 22.465899 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true