4,5-dichloro-2-[(4-chlorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 79091
• Molecular Formular: C11H7Cl3N2O
• Molecular Mass: 289.54508
• Monoisotopic Mass: 287.96239589
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C11H7Cl3N2O/c12-8-3-1-7(2-4-8)6-16-11(17)10(14)9(13)5-15-16/h1-5H,6H2
• InChIKey: XSOGOLSMPSVKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[(4-chlorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[(4-chlorophenyl)methyl]pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(4-chlorobenzyl)-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 173843-85-1
• MDL Number: MFCD00067776
• PubChem SID: 162043854
• PubChem CID: 735799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3207924
• LogD (pH = 7.4): 3.3207924
• Log P: 3.3207924
• Molar Refractivity: 69.8576 cm^3
• Polarizability: 26.172926 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true