6-(naphthalen-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 124183
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1[nH]c(=O)ccc1c1c2c(ccc1)cccc2
• Canonical SMILES: O=c1ccc(n[nH]1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H10N2O/c17-14-9-8-13(15-16-14)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H,16,17)
• InChIKey: ICAGUJCIYINNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(naphthalen-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(naphthalen-1-yl)-2H-pyridazin-3-one
• Synonyms: 6-(naphthalen-1-yl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218536
• PubChem CID: 33676137

CALCULATED PROPERTIES

• Acid pKa: 10.343178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3493536
• LogD (pH = 7.4): 2.348921
• Log P: 2.3493593
• Molar Refractivity: 67.1536 cm^3
• Polarizability: 26.195747 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true