2-benzyl-6-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 125009
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(nc(ccc1=O)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(=O)n(n1)Cc1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-10-6-7-11(15)14(13-10)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: YPALKBBWTAXDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-6-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-benzyl-6-chloropyridazin-3-one
• Synonyms: 2-benzyl-6-chloropyridazin-3(2H)-one

Database IDs

• PubChem SID: 162219362
• PubChem CID: 52903127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0871224
• LogD (pH = 7.4): 2.0871224
• Log P: 2.0871224
• Molar Refractivity: 60.2541 cm^3
• Polarizability: 22.352005 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true