4-hydroxy-5-nitro-2,3-dihydropyridazin-3-one

• ChemBase ID: 252588
• Molecular Formular: C4H3N3O4
• Molecular Mass: 157.08432
• Monoisotopic Mass: 157.01235559
• SMILES: c1(c(c(=O)[nH]nc1)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cn[nH]c(=O)c1O
• InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-6-4(3)9/h1H,(H,5,8)(H,6,9)
• InChIKey: ZRZQHOGQSIIRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-nitro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-hydroxy-5-nitro-2H-pyridazin-3-one
• Synonyms: 4-hydroxy-5-nitropyridazin-3(2H)-one

Database IDs

• CAS Number: 2854-59-3
• MDL Number: MFCD08444417
• PubChem SID: 164308498
• PubChem CID: 12990801

CALCULATED PROPERTIES

• Acid pKa: 4.2109284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.337644
• LogD (pH = 7.4): -4.0464497
• Log P: -1.0295088
• Molar Refractivity: 33.2178 cm^3
• Polarizability: 11.953672 Å^3
• Polar Surface Area: 104.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%; 95+%