6-chloro-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 120906
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1(nc(ccc1=O)Cl)Cc1ncccc1
• Canonical SMILES: Clc1ccc(=O)n(n1)Cc1ccccn1
• InChI: InChI=1S/C10H8ClN3O/c11-9-4-5-10(15)14(13-9)7-8-3-1-2-6-12-8/h1-6H,7H2
• InChIKey: RMKOWYFCTDXUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(pyridin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-chloro-2-(pyridin-2-ylmethyl)pyridazin-3-one
• Synonyms: 6-chloro-2-(pyridin-2-ylmethyl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162215259
• PubChem CID: 56762367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.93533576
• LogD (pH = 7.4): 0.9507218
• Log P: 0.95092183
• Molar Refractivity: 57.575 cm^3
• Polarizability: 21.485357 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true