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

• ChemBase ID: 125012
• Molecular Formular: C8H10ClN3O2
• Molecular Mass: 215.6369
• Monoisotopic Mass: 215.04615426
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C8H10ClN3O2/c1-11(2)8(14)5-12-7(13)4-3-6(9)10-12/h3-4H,5H2,1-2H3
• InChIKey: VTWKBHQWCVDYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219365
• PubChem CID: 52903187

CALCULATED PROPERTIES

• Acid pKa: 15.679031
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5189579
• LogD (pH = 7.4): -0.5189579
• Log P: -0.5189579
• Molar Refractivity: 53.3417 cm^3
• Polarizability: 19.623304 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true