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dimethyl 1-benzyl-2-bromo-1H-imidazole-4,5-dicarboxylate
dimethyl 1-benzyl-2-bromo-1H-imidazole-4,5-dicarboxylate
ID: BP-11928
Supplier:BroadPharm

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SMILES:c1(c(n(c(n1)Br)Cc1ccccc1)C(=O)OC)C(=O)OC	
FORMULA: C14H13BrN2O4
MASS: 353.1680
EXACT MASS: 352.0058689
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5965     0.0000 
   N   3    0.9679     0.6010     0.0000 
   N   4    0.5991     0.9678     0.9667     0.0000 
   C   5    0.9706     0.9719     0.5990     0.5986     0.0000 
   C   6    0.6010     0.9679     1.4968     1.1416     1.5716     0.0000 
   C   7    1.0665     0.5986     1.0680     1.5489     1.5515     1.1390 
   C   8    1.5485     1.0690     0.5991     1.5477     1.0671     2.0307 
  Br   9    1.5494     1.5502     1.0653     1.0666     0.5965     2.1474 
   O  10    1.0398     1.5352     2.0051     1.3958     1.9416     0.6000 
   O  11    1.5895     1.0217     1.2261     1.9755     1.8101     1.7347 
   O  12    1.0375     1.0830     1.6836     1.6345     1.9404     0.5975 
   O  13    1.3039     1.0681     1.6265     1.8829     2.0339     1.0665 
   C  14    1.9960     1.6058     1.0386     1.8336     1.2523     2.5350 
   C  15    1.8989     1.6023     2.1048     2.4706     2.5733     1.6386 
   C  16    1.5869     1.6836     2.2844     2.1672     2.5246     1.0375 
   C  17    2.0228     1.7945     1.1956     1.6880     1.0976     2.6124 
   C  18    2.5542     2.1069     1.5864     2.4294     1.8512     3.0641 
   C  19    3.0276     2.6337     2.0737     2.8150     2.2175     3.5700 
   C  20    2.6009     2.3967     1.7980     2.2131     1.6475     3.1966 
   C  21    3.0504     2.7577     2.1613     2.7273     2.1386     3.6306 

              C   7      C   8     Br   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3028     0.0000 
  Br   9    2.1074     1.3011     0.0000 
   O  10    1.7356     2.5727     2.4619     0.0000 
   O  11    0.5968     1.1638     2.2805     2.3322     0.0000 
   O  12    0.9066     2.1036     2.5365     1.0378     1.4635     0.0000 
   O  13    0.6011     1.9039     2.6179     1.5787     1.0199     0.5511 
   C  14    1.8995     0.5987     1.1934     3.0358     1.7345     2.6729 
   C  15    1.0375     2.2620     3.1411     2.0976     1.1676     1.0665 
   C  16    1.4361     2.6892     3.1185     1.1985     1.9249     0.6010 
   C  17    2.2252     1.0349     0.7651     3.0315     2.1924     2.8731 
   C  18    2.2900     1.0386     1.7496     3.5908     1.9846     3.1327 
   C  19    2.8667     1.5830     1.9632     4.0669     2.5809     3.6863 
   C  20    2.8205     1.5852     1.1798     3.5886     2.7484     3.4740 
   C  21    3.0970     1.7981     1.7404     4.0689     2.9127     3.8391 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    2.5004     0.0000 
   C  15    0.5974     2.8566     0.0000 
   C  16    0.9065     3.2660     1.1390     0.0000 
   C  17    2.8083     0.5992     3.2414     3.4740     0.0000 
   C  18    2.8828     0.5991     3.1505     3.7093     1.0390     0.0000 
   C  19    3.4638     1.0351     3.7460     4.2718     1.1982     0.5969 
   C  20    3.4074     1.0390     3.8277     4.0747     0.6024     1.1993 
   C  21    3.6972     1.1993     4.0518     4.4380     1.0410     1.0390 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.0370     0.0000 
   C  21    0.6001     0.5992     0.0000 



ATOMIC CHARGES
   C   1    0.1807985098
   C   2    0.1625080365
   N   3   -0.2966708792
   N   4   -0.2139189229
   C   5    0.1800399711
   C   6    0.3609925435
   C   7    0.3592012691
   C   8    0.1348721595
  Br   9   -0.0080750658
   O  10   -0.2431251746
   O  11   -0.2431951246
   O  12   -0.4402515868
   O  13   -0.4402948749
   C  14    0.0004413220
   C  15    0.2560011383
   C  16    0.2560019748
   C  17   -0.0023914079
   C  18   -0.0023914079
   C  19   -0.0002619901
   C  20   -0.0002619901
   C  21   -0.0000185000


BOND ANGLES
   2    1    4  Car  Car  Nar    108.084
   2    1    6  Car  Car   C2    107.848
   4    1    6  Nar  Car   C2    144.068
   1    2    3  Car  Car  Nar    107.848
   1    2    7  Car  Car   C2    126.340
   3    2    7  Nar  Car   C2    125.812
   2    3    8  Car  Nar   C3    125.932
   2    3    5  Car  Nar  Car    108.162
   5    3    8  Car  Nar   C3    125.906
   1    4    5  Car  Nar  Car    108.265
   4    5    9  Nar  Car   Br    126.348
   3    5    4  Nar  Car  Nar    107.641
   3    5    9  Nar  Car   Br    126.010
   1    6   10  Car   C2   O2    119.944
   1    6   12  Car   C2   O3    119.917
  10    6   12   O2   C2   O3    120.140
   2    7   11  Car   C2   O2    117.452
   2    7   13  Car   C2   O3    125.817
  11    7   13   O2   C2   O3    116.731
   3    8   14  Nar   C3  Car    120.238
   6   12   16   C2   O3   C3    119.917
   7   13   15   C2   O3   C3    119.917
   8   14   17   C3  Car  Car    119.514
   8   14   18   C3  Car  Car    120.238
  17   14   18  Car  Car  Car    120.248
  14   17   20  Car  Car  Car    119.683
  14   18   19  Car  Car  Car    119.874
  18   19   21  Car  Car  Car    120.438
  17   20   21  Car  Car  Car    120.068
  19   21   20  Car  Car  Car    119.689


TORSION ANGLES
   3    2    1    4      0.026
   3    2    1    6    179.974
   7    2    1    4    179.974
   7    2    1    6      0.026
   8    3    2    1    179.974
   8    3    2    7      0.026
   5    3    2    1      0.026
   5    3    2    7    179.974
   5    4    1    2      0.026
   5    4    1    6    179.974
   9    5    4    1    179.974
   3    5    4    1      0.026
  10    6    1    2    179.974
  10    6    1    4      0.026
  12    6    1    2      0.026
  12    6    1    4    179.974
  11    7    2    1    179.974
  11    7    2    3      0.026
  13    7    2    1      0.026
  13    7    2    3    179.974
  14    8    3    2    179.974
  14    8    3    5      0.026
  16   12    6    1    179.974
  16   12    6   10      0.026
  15   13    7    2    179.974
  15   13    7   11      0.026
  17   14    8    3      0.026
  18   14    8    3    179.974
  20   17   14    8    179.974
  20   17   14   18      0.026
  19   18   14    8    179.974
  19   18   14   17      0.026
  21   19   18   14      0.026
  21   20   17   14      0.026
  20   21   19   18      0.026
   2    3    5    4      0.026
   2    3    5    9    179.974
   8    3    5    4    179.974
   8    3    5    9      0.026
  19   21   20   17      0.026