4,5-dichloro-2-(quinoxalin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 86261
• Molecular Formular: C12H6Cl2N4O
• Molecular Mass: 293.10824
• Monoisotopic Mass: 291.99186619
• SMILES: n1(c2nc3c(nc2)cccc3)c(=O)c(c(cn1)Cl)Cl
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C12H6Cl2N4O/c13-7-5-16-18(12(19)11(7)14)10-6-15-8-3-1-2-4-9(8)17-10/h1-6H
• InChIKey: WIQUDELZHNCMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(quinoxalin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(quinoxalin-2-yl)pyridazin-3-one
• Synonyms: 4,5-dichloro-2-quinoxalin-2-ylpyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD01313327
• PubChem SID: 162073377
• PubChem CID: 2798199

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5705204
• LogD (pH = 7.4): 2.570523
• Log P: 2.5705233
• Molar Refractivity: 71.9237 cm^3
• Polarizability: 28.098785 Å^3
• Polar Surface Area: 58.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true