4-chloro-N,N-diethyl-3-nitrobenzamide

• ChemBase ID: 300860
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: CCN(CC)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)CC
• InChI: InChI=1S/C11H13ClN2O3/c1-3-13(4-2)11(15)8-5-6-9(12)10(7-8)14(16)17/h5-7H,3-4H2,1-2H3
• InChIKey: HWWLUMZDGRNXLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-nitrobenzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-nitrobenzamide
• Synonyms: 4-Chloro-N,N-diethyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00587321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.528883
• LogD (pH = 7.4): 2.528883
• Log P: 2.528883
• Molar Refractivity: 66.5565 cm^3
• Polarizability: 24.386051 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%