2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase ID: 125011
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C6H6ClN3O2/c7-4-1-2-6(12)10(9-4)3-5(8)11/h1-2H,3H2,(H2,8,11)
• InChIKey: ZBYDKTYKSJIFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC Traditional name: 2-(3-chloro-6-oxopyridazin-1-yl)acetamide
• Synonyms: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)acetamide

Database IDs

• PubChem SID: 162219364
• PubChem CID: 52903163

CALCULATED PROPERTIES

• Acid pKa: 14.569774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9663101
• LogD (pH = 7.4): -0.96631
• Log P: -0.9663101
• Molar Refractivity: 43.5483 cm^3
• Polarizability: 16.000793 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true