4,5-dichloro-6-nitro-2,3-dihydropyridazin-3-one

• ChemBase ID: 84649
• Molecular Formular: C4HCl2N3O3
• Molecular Mass: 209.97504
• Monoisotopic Mass: 208.93949627
• SMILES: n1c(c(c(Cl)c(=O)[nH]1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]c(=O)c(c1Cl)Cl
• InChI: InChI=1S/C4HCl2N3O3/c5-1-2(6)4(10)8-7-3(1)9(11)12/h(H,8,10)
• InChIKey: SCNATHDZNWMBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-nitro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-6-nitro-2H-pyridazin-3-one
• Synonyms: 4,5-dichloro-6-nitro-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD00239019
• PubChem SID: 162071765
• PubChem CID: 2782329

CALCULATED PROPERTIES

• Acid pKa: 5.3901267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3735341
• LogD (pH = 7.4): 0.7620002
• Log P: 1.6734524
• Molar Refractivity: 41.082 cm^3
• Polarizability: 15.189735 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true