[1-amino-2-(4-nitrophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86753
• Molecular Formular: C14H11ClN4O5
• Molecular Mass: 350.71394
• Monoisotopic Mass: 350.04179715
• SMILES: [N+](=O)(c1ccc(cc1)OC/C(=N/OC(=O)c1ccnc(c1)Cl)/N)[O-]
• Canonical SMILES: N/C(=N\OC(=O)c1ccnc(c1)Cl)/COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN4O5/c15-12-7-9(5-6-17-12)14(20)24-18-13(16)8-23-11-3-1-10(2-4-11)19(21)22/h1-7H,8H2,(H2,16,18)
• InChIKey: JUOGKPJWZDOSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-nitrophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [1-amino-2-(4-nitrophenoxy)ethylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O1-[(2-chloro-4-pyridyl)carbonyl]-2-(4-nitrophenoxy)ethanehydroximamide

Database IDs

• MDL Number: MFCD00833092
• PubChem SID: 162073869
• PubChem CID: 9583158

CALCULATED PROPERTIES

• Acid pKa: 18.601675
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.296804
• LogD (pH = 7.4): 2.296862
• Log P: 2.2968626
• Molar Refractivity: 85.2277 cm^3
• Polarizability: 31.818998 Å^3
• Polar Surface Area: 132.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true