N,N-diethyl-2-(3-nitrophenyl)acetamide

• ChemBase ID: 167361
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(cccc(c1)CC(=O)N(CC)CC)[N+](=O)[O-]
• Canonical SMILES: CCN(C(=O)Cc1cccc(c1)[N+](=O)[O-])CC
• InChI: InChI=1S/C12H16N2O3/c1-3-13(4-2)12(15)9-10-6-5-7-11(8-10)14(16)17/h5-8H,3-4,9H2,1-2H3
• InChIKey: HFSQKWOCPGQJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(3-nitrophenyl)acetamide
• IUPAC Traditional name: N,N-diethyl-2-(3-nitrophenyl)acetamide
• Synonyms: N,N-Diethyl-2-(3-nitrophenyl)acetamide; N,N-Diethyl-2-(m-nitrophenyl)acetamide; N,N-Diethyl-3-nitro-benzeneacetamide; N,N-Diethyl-3-nitrobenzeneacetamide

Database IDs

• CAS Number: 19281-11-9
• PubChem SID: 162261494
• PubChem CID: 23247940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9050037
• LogD (pH = 7.4): 1.9050037
• Log P: 1.9050037
• Molar Refractivity: 65.8031 cm^3
• Polarizability: 24.460419 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Red Oil

DETAILS

Toronto Research Chemicals - D444615

Intermediate in the preparation of Ropinirole derivatives.

REFERENCES

• Debboun, M., et al.: J. Med. Entomol., 41, 430 (2004)