6-(3-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60083
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1[nH]c(=O)ccc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-3-8(7-9)10-5-6-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: UOQOBALQFJEZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-methoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(3-Methoxyphenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12143115
• PubChem SID: 162025824
• PubChem CID: 12726870

CALCULATED PROPERTIES

• Acid pKa: 10.34479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2022057
• LogD (pH = 7.4): 1.2017747
• Log P: 1.2022113
• Molar Refractivity: 57.1666 cm^3
• Polarizability: 21.168022 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false