5-(morpholin-4-yl)-2-nitrobenzohydrazide

• ChemBase ID: 44755
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: c1(c([N+](=O)[O-])ccc(c1)N1CCOCC1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(ccc1[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C11H14N4O4/c12-13-11(16)9-7-8(1-2-10(9)15(17)18)14-3-5-19-6-4-14/h1-2,7H,3-6,12H2,(H,13,16)
• InChIKey: ARFAVAPJERRSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2-nitrobenzohydrazide
• IUPAC Traditional name: 5-(morpholin-4-yl)-2-nitrobenzohydrazide
• Synonyms: 5-Morpholino-2-nitrobenzenecarbohydrazide

Database IDs

• MDL Number: MFCD11841057
• PubChem SID: 162049518
• PubChem CID: 40148104

CALCULATED PROPERTIES

• Acid pKa: 12.181961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.35634357
• LogD (pH = 7.4): 0.35692406
• Log P: 0.356938
• Molar Refractivity: 70.4483 cm^3
• Polarizability: 25.050217 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213 °C; 211-213°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%