N,N-diethyl-3-nitrobenzamide

• ChemBase ID: 300812
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: CCN(CC)C(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1cccc(c1)[N+](=O)[O-])CC
• InChI: InChI=1S/C11H14N2O3/c1-3-12(4-2)11(14)9-6-5-7-10(8-9)13(15)16/h5-8H,3-4H2,1-2H3
• InChIKey: CKXQMTJOJKBZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-nitrobenzamide
• IUPAC Traditional name: N,N-diethyl-3-nitrobenzamide
• Synonyms: N,N-Diethyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00458984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9248383
• LogD (pH = 7.4): 1.9248383
• Log P: 1.9248383
• Molar Refractivity: 61.7517 cm^3
• Polarizability: 22.4194 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%