N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-3-carbohydrazide

• ChemBase ID: 84493
• Molecular Formular: C12H8Cl2N4O
• Molecular Mass: 295.12412
• Monoisotopic Mass: 294.00751626
• SMILES: n1c(cc(cc1Cl)/C=N/NC(=O)c1cccnc1)Cl
• Canonical SMILES: Clc1cc(/C=N/NC(=O)c2cccnc2)cc(n1)Cl
• InChI: InChI=1S/C12H8Cl2N4O/c13-10-4-8(5-11(14)17-10)6-16-18-12(19)9-2-1-3-15-7-9/h1-7H,(H,18,19)
• InChIKey: YOXCSWBPOHPIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-3-carbohydrazide
• IUPAC Traditional name: N'-[(2,6-dichloropyridin-4-yl)methylidene]pyridine-3-carbohydrazide
• Synonyms: N'3-[(2,6-dichloro-4-pyridyl)methylidene]pyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00180603
• PubChem SID: 162071609
• PubChem CID: 5709574

CALCULATED PROPERTIES

• Acid pKa: 9.665318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1722302
• LogD (pH = 7.4): 2.1740975
• Log P: 2.1762335
• Molar Refractivity: 75.6539 cm^3
• Polarizability: 27.481243 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true