6-(2-chlorophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 123974
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1[nH]c(=O)ccc1c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H7ClN2O/c11-8-4-2-1-3-7(8)9-5-6-10(14)13-12-9/h1-6H,(H,13,14)
• InChIKey: OGXMYBAVSRJNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218327
• PubChem CID: 12449545

CALCULATED PROPERTIES

• Acid pKa: 10.340146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9639217
• LogD (pH = 7.4): 1.963486
• Log P: 1.9639273
• Molar Refractivity: 55.5082 cm^3
• Polarizability: 20.540112 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true