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

• ChemBase编号: 167361
• 分子式: C12H16N2O3
• 平均质量: 236.26704
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(3-nitrophenyl)acetamide
• IUPAC传统名: N,N-diethyl-2-(3-nitrophenyl)acetamide
• 别名: 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

登记号

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9050037
• LogD (pH = 7.4): 1.9050037
• Log P: 1.9050037
• 摩尔折射率: 65.8031 cm^3
• 极化性: 24.460419 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Red Oil

详细说明

Toronto Research Chemicals - D444615

Intermediate in the preparation of Ropinirole derivatives.

参考文献

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