4,5-dichloro-2-(4-nitrophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 268183
• Molecular Formular: C10H5Cl2N3O3
• Molecular Mass: 286.071
• Monoisotopic Mass: 284.9707964
• SMILES: c1(=O)c(c(cnn1c1ccc([N+](=O)[O-])cc1)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C10H5Cl2N3O3/c11-8-5-13-14(10(16)9(8)12)6-1-3-7(4-2-6)15(17)18/h1-5H
• InChIKey: QARILIFILZKMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-(4-nitrophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-(4-nitrophenyl)pyridazin-3-one
• Synonyms: 4,5-dichloro-2-(4-nitrophenyl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00813853
• PubChem SID: 164324093
• PubChem CID: 329050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5902174
• LogD (pH = 7.4): 2.5902174
• Log P: 2.5902174
• Molar Refractivity: 67.5425 cm^3
• Polarizability: 24.42914 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.795

Product Information

• Purity: 95%