3-(benzyloxy)-4-nitrobenzohydrazide

• ChemBase ID: 44025
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: [N+](=O)(c1c(cc(C(=O)NN)cc1)OCc1ccccc1)[O-]
• Canonical SMILES: NNC(=O)c1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O4/c15-16-14(18)11-6-7-12(17(19)20)13(8-11)21-9-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,18)
• InChIKey: WVDBDVOXWANDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-4-nitrobenzohydrazide
• IUPAC Traditional name: 3-(benzyloxy)-4-nitrobenzohydrazide
• Synonyms: 3-(Benzyloxy)-4-nitrobenzenecarbohydrazide

Database IDs

• MDL Number: MFCD12827788
• PubChem SID: 162048788
• PubChem CID: 45588316

CALCULATED PROPERTIES

• Acid pKa: 12.987942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0334654
• LogD (pH = 7.4): 2.0341864
• Log P: 2.0341964
• Molar Refractivity: 78.021 cm^3
• Polarizability: 28.597734 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 149 °C; 146-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%