2,6-dichloro-N'-[(5-nitrothiophen-2-yl)methylidene]pyridine-4-carbohydrazide

• ChemBase ID: 84206
• Molecular Formular: C11H6Cl2N4O3S
• Molecular Mass: 345.16134
• Monoisotopic Mass: 343.95376643
• SMILES: [N+](=O)(c1ccc(s1)/C=N/NC(=O)c1cc(nc(c1)Cl)Cl)[O-]
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C11H6Cl2N4O3S/c12-8-3-6(4-9(13)15-8)11(18)16-14-5-7-1-2-10(21-7)17(19)20/h1-5H,(H,16,18)
• InChIKey: VQZRDOSQAZNPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-[(5-nitrothiophen-2-yl)methylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-[(5-nitrothiophen-2-yl)methylidene]pyridine-4-carbohydrazide
• Synonyms: N'4-[(5-nitro-2-thienyl)methylidene]-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00124810
• PubChem SID: 162071322
• PubChem CID: 9582338

CALCULATED PROPERTIES

• Acid pKa: 9.275729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.412703
• LogD (pH = 7.4): 3.407683
• Log P: 3.4127676
• Molar Refractivity: 81.1853 cm^3
• Polarizability: 29.18214 Å^3
• Polar Surface Area: 100.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true