2-(benzyloxy)-5-nitrobenzohydrazide

• ChemBase ID: 45175
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: [N+](=O)(c1cc(C(=O)NN)c(OCc2ccccc2)cc1)[O-]
• Canonical SMILES: NNC(=O)c1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O4/c15-16-14(18)12-8-11(17(19)20)6-7-13(12)21-9-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,18)
• InChIKey: MDQLAIJVNRWCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-nitrobenzohydrazide
• IUPAC Traditional name: 2-(benzyloxy)-5-nitrobenzohydrazide
• Synonyms: 2-(Benzyloxy)-5-nitrobenzenecarbohydrazide

Database IDs

• MDL Number: MFCD13193077
• PubChem SID: 162049938
• PubChem CID: 45588383

CALCULATED PROPERTIES

• Acid pKa: 12.494873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0335295
• LogD (pH = 7.4): 2.034185
• Log P: 2.0341964
• Molar Refractivity: 78.021 cm^3
• Polarizability: 28.596083 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%