5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile

• ChemBase ID: 271256
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(c(c(n[nH]c1=O)CC)CC)C#N
• Canonical SMILES: CCc1c(CC)n[nH]c(=O)c1C#N
• InChI: InChI=1S/C9H11N3O/c1-3-6-7(5-10)9(13)12-11-8(6)4-2/h3-4H2,1-2H3,(H,12,13)
• InChIKey: KKBDFDHBKIFPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile
• IUPAC Traditional name: 5,6-diethyl-3-oxo-2H-pyridazine-4-carbonitrile
• Synonyms: 5,6-diethyl-3-oxo-2,3-dihydropyridazine-4-carbonitrile

Database IDs

• MDL Number: MFCD17977115
• PubChem SID: 164327166
• PubChem CID: 50987853

CALCULATED PROPERTIES

• Acid pKa: 7.153328
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0471721
• LogD (pH = 7.4): 0.69359916
• Log P: 1.055616
• Molar Refractivity: 49.076 cm^3
• Polarizability: 18.135096 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.35

Product Information

• Purity: 95%