(Z)-N'-hydroxy-4-(4-methoxyphenoxy)-3-nitrobenzene-1-carboximidamide

• ChemBase ID: 101971
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: c1([N+](=O)[O-])cc(/C(=N/O)/N)ccc1Oc1ccc(cc1)OC
• Canonical SMILES: O/N=C(/c1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)OC)\N
• InChI: InChI=1S/C14H13N3O5/c1-21-10-3-5-11(6-4-10)22-13-7-2-9(14(15)16-18)8-12(13)17(19)20/h2-8,18H,1H3,(H2,15,16)
• InChIKey: OYWPGXOTXJEUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-4-(4-methoxyphenoxy)-3-nitrobenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-4-(4-methoxyphenoxy)-3-nitrobenzene-1-carboximidamide
• Synonyms: N'-hydroxy-4-(4-methoxyphenoxy)-3-nitrobenzenecarboximidamide

Database IDs

• CAS Number: 261966-14-7
• MDL Number: MFCD00662654
• PubChem SID: 162088026
• PubChem CID: 9580829

CALCULATED PROPERTIES

• Acid pKa: 8.296677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1509204
• LogD (pH = 7.4): 2.119696
• Log P: 2.1731327
• Molar Refractivity: 79.1089 cm^3
• Polarizability: 29.489328 Å^3
• Polar Surface Area: 122.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%