6-chloro-N'-(6-methoxy-5-nitropyridine-3-carbonyl)pyridine-3-carbohydrazide

• ChemBase ID: 86798
• Molecular Formular: C13H10ClN5O5
• Molecular Mass: 351.702
• Monoisotopic Mass: 351.03704613
• SMILES: [N+](=O)(c1c(ncc(c1)C(=O)NNC(=O)c1cnc(cc1)Cl)OC)[O-]
• Canonical SMILES: COc1ncc(cc1[N+](=O)[O-])C(=O)NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C13H10ClN5O5/c1-24-13-9(19(22)23)4-8(6-16-13)12(21)18-17-11(20)7-2-3-10(14)15-5-7/h2-6H,1H3,(H,17,20)(H,18,21)
• InChIKey: JOUDUIKQBRAUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N'-(6-methoxy-5-nitropyridine-3-carbonyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloro-N'-(6-methoxy-5-nitropyridine-3-carbonyl)pyridine-3-carbohydrazide
• Synonyms: N'3-[(6-chloro-3-pyridyl)carbonyl]-6-methoxy-5-nitropyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00275961
• PubChem SID: 162073914
• PubChem CID: 3416898

CALCULATED PROPERTIES

• Acid pKa: 11.946844
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.854258
• LogD (pH = 7.4): 0.8542477
• Log P: 0.85425866
• Molar Refractivity: 84.3265 cm^3
• Polarizability: 30.443586 Å^3
• Polar Surface Area: 139.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true