2-benzyl-4-chloro-5-methoxy-2,3-dihydropyridazin-3-one

• ChemBase ID: 84834
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1(Cc2ccccc2)c(=O)c(c(OC)cn1)Cl
• Canonical SMILES: COc1cnn(c(=O)c1Cl)Cc1ccccc1
• InChI: InChI=1S/C12H11ClN2O2/c1-17-10-7-14-15(12(16)11(10)13)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: KVZQNLPOHROISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-chloro-5-methoxy-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-benzyl-4-chloro-5-methoxypyridazin-3-one
• Synonyms: 2-benzyl-4-chloro-5-methoxypyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD00814462
• PubChem SID: 162071950
• PubChem CID: 737015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9219651
• LogD (pH = 7.4): 1.9219651
• Log P: 1.9219651
• Molar Refractivity: 66.9801 cm^3
• Polarizability: 24.908115 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true