2,6-dichloro-N'-[(4-oxo-4H-chromen-3-yl)methylidene]pyridine-4-carbohydrazide

• ChemBase ID: 84218
• Molecular Formular: C16H9Cl2N3O3
• Molecular Mass: 362.16696
• Monoisotopic Mass: 361.00209652
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1coc2c(cccc2)c1=O)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C16H9Cl2N3O3/c17-13-5-9(6-14(18)20-13)16(23)21-19-7-10-8-24-12-4-2-1-3-11(12)15(10)22/h1-8H,(H,21,23)
• InChIKey: XJSXDVXCEMAWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-[(4-oxo-4H-chromen-3-yl)methylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-[(4-oxochromen-3-yl)methylidene]pyridine-4-carbohydrazide
• Synonyms: N'4-[(4-oxo-4H-chromen-3-yl)methylidene]-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00124827
• PubChem SID: 162071334
• PubChem CID: 9582340

CALCULATED PROPERTIES

• Acid pKa: 9.277847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.806201
• LogD (pH = 7.4): 2.8012052
• Log P: 2.8062654
• Molar Refractivity: 91.6058 cm^3
• Polarizability: 33.698875 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true