Sign In Join Free

Products Information

2-chloroethyl (3,5-diiodo-4-oxo-1(4H)-pyridinyl)acetate

2-chloroethyl (3,5-diiodo-4-oxo-1(4H)-pyridinyl)acetate ID: BBC/402
Supplier:Aronis

Get a quote


SMILES:c1(c(=O)c(cn(c1)CC(=O)OCCCl)I)I	
FORMULA: C9H8ClI2NO3
MASS: 467.4267
EXACT MASS: 466.8282168
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.2890     0.0000 
   C   3    1.3210     1.3291     0.0000 
   N   4    2.2848     2.2916     2.6491     0.0000 
   C   5    1.3137     2.6491     2.2916     1.3291     0.0000 
   C   6    2.6541     1.3335     2.3106     1.3262     2.3064     0.0000 
   C   7    3.9980     4.6166     4.8076     2.3250     2.6843     3.5293 
   C   8    3.5084     3.5179     3.9892     1.3401     2.3097     2.3041 
   O   9    2.3042     2.3019     1.3308     3.9800     3.5089     3.5242 
   I  10    3.5085     1.3329     2.3055     3.5097     3.9821     2.3042 
   I  11    1.3417     3.5143     2.2999     3.5115     2.2957     3.9958 
   O  12    3.5353     4.8122     4.6250     2.6854     2.3334     4.0115 
   O  13    5.3242     5.7992     6.1012     3.5342     4.0106     4.6083 
  Cl  14    8.3230     9.2210     9.3240     6.9294     7.0659     8.0946 
   C  15    7.4228     8.1015     8.3230     5.8219     6.1265     6.9209 
   C  16    6.1117     6.9209     7.0536     4.6293     4.8255     5.8064 

              C   7      C   8      O   9      I  10      I  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3339     0.0000 
   O   9    6.1089     5.3201     0.0000 
   I  10    5.8078     4.6083     2.6583     0.0000 
   I  11    4.8092     4.6053     2.6601     4.6054     0.0000 
   O  12    1.3416     2.3139     5.8170     6.1141     4.0053     0.0000 
   O  13    1.3263     2.3043     7.4135     6.9125     6.1076     2.3132 
  Cl  14    4.6044     5.7991    10.5748    10.3931     8.7481     4.7995 
   C  15    3.5228     4.6169     9.6108     9.2251     8.0061     4.0010 
   C  16    2.3043     3.5241     8.3250     8.0998     6.6748     2.6697 

              O  13     Cl  14      C  15      C  16
              --------------------------------------------
   O  13    0.0000 
  Cl  14    3.5199     0.0000 
   C  15    2.3126     1.3210     0.0000 
   C  16    1.3339     2.3001     1.3313     0.0000 



ATOMIC CHARGES
   C   1    0.0865737816
   C   2    0.0865737816
   C   3    0.2091057507
   N   4   -0.3140943550
   C   5    0.0854107650
   C   6    0.0854107650
   C   7    0.3403970080
   C   8    0.2166504330
   O   9   -0.2855580020
   I  10   -0.0376163091
   I  11   -0.0376163091
   O  12   -0.2479230851
   O  13   -0.4457706400
  Cl  14   -0.1096205094
   C  15    0.1421433560
   C  16    0.2259335690


BOND ANGLES
   3    1    5  Car  Car  Car    120.868
   3    1   11  Car  Car    I    119.476
   5    1   11  Car  Car    I    119.656
   3    2   10  Car  Car    I    120.012
   3    2    6  Car  Car  Car    120.411
   6    2   10  Car  Car    I    119.577
   1    3    2  Car  Car  Car    119.476
   2    3    9  Car  Car   O2    119.855
   1    3    9  Car  Car   O2    120.669
   5    4    6  Car  Nar  Car    120.595
   5    4    8  Car  Nar   C3    119.835
   6    4    8  Car  Nar   C3    119.571
   1    5    4  Car  Car  Nar    119.656
   2    6    4  Car  Car  Nar    118.994
   8    7   12   C3   C2   O2    119.727
   8    7   13   C3   C2   O3    120.039
  12    7   13   O2   C2   O3    120.234
   4    8    7  Nar   C3   C2    120.797
   7   13   16   C2   O3   C3    120.042
  14   15   16   Cl   C3   C3    120.269
  13   16   15   O3   C3   C3    120.380


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