2-[(4-aminophenyl)methyl]-6-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 125010
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1(nc(ccc1=O)Cl)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C11H10ClN3O/c12-10-5-6-11(16)15(14-10)7-8-1-3-9(13)4-2-8/h1-6H,7,13H2
• InChIKey: ULVMJBNCXUDJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)methyl]-6-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[(4-aminophenyl)methyl]-6-chloropyridazin-3-one
• Synonyms: 2-(4-aminobenzyl)-6-chloropyridazin-3(2H)-one

Database IDs

• PubChem SID: 162219363
• PubChem CID: 52903202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2429041
• LogD (pH = 7.4): 1.2580005
• Log P: 1.2581964
• Molar Refractivity: 64.9545 cm^3
• Polarizability: 23.506535 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true