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

• ChemBase ID: 79092
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c1-8-2-4-9(5-3-8)7-16-12(17)11(14)10(13)6-15-16/h2-6H,7H2,1H3
• InChIKey: YRIPMJIUOGUPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173843-86-2
• MDL Number: MFCD00067777
• PubChem SID: 162043855
• PubChem CID: 728292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.230169
• LogD (pH = 7.4): 3.230169
• Log P: 3.230169
• Molar Refractivity: 70.094 cm^3
• Polarizability: 25.993113 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true