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

• ChemBase ID: 254049
• Molecular Formular: C5H3Cl2N3O3
• Molecular Mass: 224.00162
• Monoisotopic Mass: 222.95514633
• SMILES: c1(c(c(c(=O)n(n1)C)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: O=c1n(C)nc(c(c1Cl)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O3/c1-9-5(11)3(7)2(6)4(8-9)10(12)13/h1H3
• InChIKey: JGWYGJNFIGGGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725150
• PubChem SID: 164309959
• PubChem CID: 10059488

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8971285
• LogD (pH = 7.4): 1.8971285
• Log P: 1.8971285
• Molar Refractivity: 45.9787 cm^3
• Polarizability: 16.965023 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%