3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]azetidin-2-one

• ChemBase编号: 96811
• 分子式: C12H11F3N2O3
• 平均质量: 288.2225496
• 单一同位素质量: 288.07217688
• SMILES: N1(c2ccc(cc2[N+](=O)[O-])C(F)(F)F)CC(C1=O)(C)C
• Canonical SMILES: O=C1N(CC1(C)C)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C12H11F3N2O3/c1-11(2)6-16(10(11)18)8-4-3-7(12(13,14)15)5-9(8)17(19)20/h3-5H,6H2,1-2H3
• InChIKey: HBYVRAUVTHVMPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]azetidin-2-one
• IUPAC传统名: 3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]azetidin-2-one
• 别名: 3,3-Dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]azetidin-2-one

登记号

• MDL号: MFCD09907677
• PubChem SID: 162083457
• PubChem CID: 26985628

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9301972
• LogD (pH = 7.4): 2.9301972
• Log P: 2.9301972
• 摩尔折射率: 64.5511 cm^3
• 极化性: 23.242884 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant