N-benzyl-N-ethyl-3,5-dinitrobenzamide

• ChemBase ID: 300555
• Molecular Formular: C16H15N3O5
• Molecular Mass: 329.3074
• Monoisotopic Mass: 329.1011706
• SMILES: CCN(Cc1ccccc1)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-])Cc1ccccc1
• InChI: InChI=1S/C16H15N3O5/c1-2-17(11-12-6-4-3-5-7-12)16(20)13-8-14(18(21)22)10-15(9-13)19(23)24/h3-10H,2,11H2,1H3
• InChIKey: BLNVQWORARMFPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N-benzyl-N-ethyl-3,5-dinitrobenzamide
• Synonyms: N-Benzyl-N-ethyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD01212105

CALCULATED PROPERTIES

• Acid pKa: 19.027369
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2324877
• LogD (pH = 7.4): 3.2324877
• Log P: 3.2324877
• Molar Refractivity: 88.9404 cm^3
• Polarizability: 32.07444 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%