2-chloro-6-methoxy-N'-phenylpyridine-4-carbohydrazide

• ChemBase ID: 84481
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1ccccc1)OC
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)NNc1ccccc1
• InChI: InChI=1S/C13H12ClN3O2/c1-19-12-8-9(7-11(14)15-12)13(18)17-16-10-5-3-2-4-6-10/h2-8,16H,1H3,(H,17,18)
• InChIKey: ATCUQNXAVMPRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-N'-phenylpyridine-4-carbohydrazide
• IUPAC Traditional name: 2-chloro-6-methoxy-N'-phenylpyridine-4-carbohydrazide
• Synonyms: 2-chloro-6-methoxy-N'-phenylisonicotinohydrazide

Database IDs

• MDL Number: MFCD02180562
• PubChem SID: 162071597
• PubChem CID: 2782126

CALCULATED PROPERTIES

• Acid pKa: 12.567049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9694247
• LogD (pH = 7.4): 2.9694223
• Log P: 2.969425
• Molar Refractivity: 75.3029 cm^3
• Polarizability: 27.491194 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true