N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline

• ChemBase编号: 83378
• 分子式: C15H14BrClN4O2
• 平均质量: 397.65426
• 单一同位素质量: 395.99886539
• SMILES: [N+](=O)(c1ccc(c(c1)Cl)/N=N/c1cc(c(cc1)NCCBr)C)[O-]
• Canonical SMILES: BrCCNc1ccc(cc1C)/N=N/c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C15H14BrClN4O2/c1-10-8-11(2-4-14(10)18-7-6-16)19-20-15-5-3-12(21(22)23)9-13(15)17/h2-5,8-9,18H,6-7H2,1H3
• InChIKey: HONWLAUWYJFFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline
• IUPAC传统名: N-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diazen-1-yl]-2-methylaniline
• 别名: N1-(2-bromoethyl)-4-[2-(2-chloro-4-nitrophenyl)diaz-1-enyl]-2-methylaniline

登记号

• MDL号: MFCD00100108
• PubChem SID: 162070496
• PubChem CID: 2780197

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.7534647
• LogD (pH = 7.4): 5.7592783
• Log P: 5.759353
• 摩尔折射率: 100.0683 cm^3
• 极化性: 34.729576 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false