2-氰基-4-(哌啶-1-基)苯硼酸结构式

2-氰基-4-(哌啶-1-基)苯硼酸
中文名称:2-氰基-4-(哌啶-1-基)苯硼酸
英文名称:2-Cyano-4-(piperidin-1-yl)phenylboronic acid
CAS No.:2225178-31-2
分子式:C12H15BN2O2 分子量:230.07
2-氰基-4-(哌啶-1-基)苯硼酸 数据
Mol:
  0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0      
  1  3  1  0      
  4  5  1  0      
  5  6  2  0      
  6  7  1  0      
  7  8  2  0      
  8  9  1  0      
  4  9  2  0      
 10 11  1  0      
 11 12  1  0      
 12 13  1  0      
 13 14  1  0      
 14 15  1  0      
 10 15  1  0      
  7 10  1  0      
 16 17  3  0      
  5 16  1  0      
  1  4  1  0      
M  END                                
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2-氰基-4-(哌啶-1-基)苯硼酸 Smile 编码:
B(C1=CC=C(N2CCCCC2)C=C1C#N)(O)O
2-氰基-4-(哌啶-1-基)苯硼酸 InChi 编码:
1S/C12H15BN2O2/c14-9-10-8-11(4-5-12(10)13(16)17)15-6-2-1-3-7-15/h4-5,8,16-17H,1-3,6-7H2
2-氰基-4-(哌啶-1-基)苯硼酸 InChiKey 编码:
IEBHOWGQCCLGRP-UHFFFAOYSA-N