2,6-dichloro-N'-(thiophen-2-ylmethylidene)pyridine-4-carbohydrazide

• ChemBase ID: 80844
• Molecular Formular: C11H7Cl2N3OS
• Molecular Mass: 300.16378
• Monoisotopic Mass: 298.96868822
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1cccs1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1cccs1
• InChI: InChI=1S/C11H7Cl2N3OS/c12-9-4-7(5-10(13)15-9)11(17)16-14-6-8-2-1-3-18-8/h1-6H,(H,16,17)
• InChIKey: KNAUFGFNCCUJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(thiophen-2-ylmethylidene)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(thiophen-2-ylmethylidene)pyridine-4-carbohydrazide
• Synonyms: N'4-(2-thienylmethylidene)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00096953
• PubChem SID: 162067963
• PubChem CID: 9582128

CALCULATED PROPERTIES

• Acid pKa: 9.275902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3067226
• LogD (pH = 7.4): 3.3017046
• Log P: 3.3067875
• Molar Refractivity: 74.7007 cm^3
• Polarizability: 27.09415 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true