4,5-dichloro-2-[(2,6-dichlorophenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 79085
• Molecular Formular: C11H6Cl4N2O
• Molecular Mass: 323.99014
• Monoisotopic Mass: 321.92342354
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cn1ncc(c(c1=O)Cl)Cl)Cl
• InChI: InChI=1S/C11H6Cl4N2O/c12-7-2-1-3-8(13)6(7)5-17-11(18)10(15)9(14)4-16-17/h1-4H,5H2
• InChIKey: BLVZIWZCWVGXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[(2,6-dichlorophenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[(2,6-dichlorophenyl)methyl]pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(2,6-dichlorobenzyl)-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 175135-43-0
• MDL Number: MFCD00067772
• PubChem SID: 162043848
• PubChem CID: 2774676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.924837
• LogD (pH = 7.4): 3.924837
• Log P: 3.924837
• Molar Refractivity: 74.6624 cm^3
• Polarizability: 28.138971 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true