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tert-butyl 2-iodo-1H-imidazole-1-carboxylate
tert-butyl 2-iodo-1H-imidazole-1-carboxylate
ID: BP-11977
Supplier:BroadPharm

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SMILES:C(=O)(n1c(ncc1)I)OC(C)(C)C	
FORMULA: C8H11IN2O2
MASS: 294.0896
EXACT MASS: 293.9865256
INTERATOMIC DISTANCES

              C   1      N   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5965     0.0000 
   C   3    1.0653     0.5990     0.0000 
   O   4    0.5989     1.0343     1.6007     0.0000 
   C   5    1.0692     0.6025     0.9708     1.2504     0.0000 
   C   6    1.5511     0.9727     0.9718     1.8326     0.5991     0.0000 
   O   7    0.5969     1.0357     1.2512     1.0346     1.6048     1.9977 
   N   8    1.5502     0.9719     0.6010     1.9949     0.9706     0.6007 
   C   9    0.9323     1.5042     1.9949     0.6010     1.8283     2.3918 
   I  10    1.3011     1.0672     0.5992     1.8978     1.5520     1.5526 
   C  11    1.5050     2.0461     2.5699     1.0375     2.2783     2.8673 
   C  12    1.0267     1.6118     1.9582     1.0398     2.0827     2.5769 
   C  13    0.4326     1.0262     1.4385     0.6000     1.4862     1.9834 

              O   7      N   8      C   9      I  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.8355     0.0000 
   C   9    1.0224     2.4738     0.0000 
   I  10    1.1936     1.0691     2.1439     0.0000 
   C  11    1.6086     3.0170     0.5975     2.7411     0.0000 
   C  12    0.7419     2.5168     0.6000     1.9329     1.0378     0.0000 
   C  13    0.4660     1.9624     0.5974     1.5469     1.1949     0.5974 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.4224980480
   N   2   -0.2208993923
   C   3    0.1822928318
   O   4   -0.4396868425
   C   5    0.1084628905
   C   6    0.1201614083
   O   7   -0.2226200282
   N   8   -0.2195742252
   C   9    0.1380454769
   I  10    0.0000725558
   C  11    0.0437490923
   C  12    0.0437490923
   C  13    0.0437490923


BOND ANGLES
   2    1    4  Nar   C2   O3    119.805
   2    1    7  Nar   C2   O2    120.403
   4    1    7   O3   C2   O2    119.792
   1    2    3   C2  Nar  Car    126.010
   1    2    5   C2  Nar  Car    126.184
   3    2    5  Car  Nar  Car    107.805
   2    3    8  Nar  Car  Nar    108.162
   2    3   10  Nar  Car    I    125.907
   8    3   10  Nar  Car    I    125.931
   1    4    9   C2   O3   C3    101.957
   2    5    6  Nar  Car  Car    108.101
   5    6    8  Car  Car  Nar    108.000
   3    8    6  Car  Nar  Car    107.932
   4    9   11   O3   C3   C3    119.917
   4    9   12   O3   C3   C3    119.944
   4    9   13   O3   C3   C3     60.088
  11    9   12   C3   C3   C3    120.140
  11    9   13   C3   C3   C3    179.974
  12    9   13   C3   C3   C3     59.855


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    7      0.026
   5    2    1    4      0.026
   5    2    1    7    179.974
   8    3    2    1    179.974
   8    3    2    5      0.026
  10    3    2    1      0.026
  10    3    2    5    179.974
   9    4    1    2    179.974
   9    4    1    7      0.026
   6    5    2    1    179.974
   6    5    2    3      0.026
   8    6    5    2      0.026
   6    8    3    2      0.026
   6    8    3   10    179.974
  11    9    4    1    179.974
  12    9    4    1      0.026
  13    9    4    1      0.026
   5    6    8    3      0.026