N,N-diethyl-3,5-dinitrobenzamide

• ChemBase ID: 300877
• Molecular Formular: C11H13N3O5
• Molecular Mass: 267.23802
• Monoisotopic Mass: 267.08552053
• SMILES: CCN(CC)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CC
• InChI: InChI=1S/C11H13N3O5/c1-3-12(4-2)11(15)8-5-9(13(16)17)7-10(6-8)14(18)19/h5-7H,3-4H2,1-2H3
• InChIKey: BQWBSYSXEQYXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N,N-diethyl-3,5-dinitrobenzamide
• Synonyms: N,N-Diethyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00432488

CALCULATED PROPERTIES

• Acid pKa: 19.035107
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8648225
• LogD (pH = 7.4): 1.8648225
• Log P: 1.8648225
• Molar Refractivity: 69.0764 cm^3
• Polarizability: 24.425205 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%