1-(4-nitrophenyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 285672
• Molecular Formular: C10H7N3O4
• Molecular Mass: 233.18028
• Monoisotopic Mass: 233.04365572
• SMILES: n1([nH]c(=O)ccc1=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C10H7N3O4/c14-9-5-6-10(15)12(11-9)7-1-3-8(4-2-7)13(16)17/h1-6H,(H,11,14)
• InChIKey: NQIUSEAELVWABE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(4-nitrophenyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(4-nitrophenyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

Database IDs

• MDL Number: MFCD21602606
• PubChem SID: 180671203
• PubChem CID: 228466

CALCULATED PROPERTIES

• Acid pKa: 7.171327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.599553
• LogD (pH = 7.4): 0.2540799
• Log P: 0.6076581
• Molar Refractivity: 58.6504 cm^3
• Polarizability: 21.125044 Å^3
• Polar Surface Area: 95.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%