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1-(2-bromo-4-methyl-5-(pyridin-4-yl)-1H-pyrrol-3-yl)ethanone
1-(2-bromo-4-methyl-5-(pyridin-4-yl)-1H-pyrrol-3-yl)ethanone
ID: BP-11775
Supplier:BroadPharm

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SMILES:c1(c(c(c([nH]1)c1ccncc1)C)C(=O)C)Br	
FORMULA: C12H11BrN2O
MASS: 279.1325
EXACT MASS: 278.0054750
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.9709     0.6000     0.0000 
   C   4    0.9708     0.9708     0.5999     0.0000 
   N   5    0.6000     0.9708     0.9708     0.6000     0.0000 
   C   6    1.5506     1.0674     0.5979     1.0673     1.5505     0.0000 
   C   7    1.0674     0.5980     1.0674     1.5505     1.5505     1.3029 
   C   8    1.0500     0.9109     1.5010     1.8453     1.6414     1.8576 
  Br   9    0.5999     1.0392     1.5384     1.5627     1.0962     2.0884 
   C  10    1.5098     1.5703     1.1311     0.6000     0.9889     1.4217 
   C  11    2.0093     1.9273     1.3736     1.0392     1.5521     1.4104 
   C  12    2.5406     2.5136     1.9714     1.5875     2.0267     1.9878 
   N  13    2.6672     2.7700     2.2975     1.8000     2.0915     2.4383 
   C  14    2.3142     2.5345     2.1612     1.5874     1.7155     2.4448 
   C  15    1.7142     1.9545     1.6345     1.0392     1.1158     2.0038 
   O  16    1.6360     1.0860     1.3393     1.9158     2.0532     1.3005 

              C   7      C   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
  Br   9    1.2519     0.9138     0.0000 
   C  10    2.1441     2.4410     2.0707     0.0000 
   C  11    2.4410     2.8354     2.5964     0.6000     0.0000 
   C  12    3.0384     3.4166     3.1093     1.0393     0.6001     0.0000 
   N  13    3.3383     3.6367     3.1844     1.2001     1.0393     0.6000 
   C  14    3.1277     3.3382     2.7725     1.0392     1.2000     1.0393 
   C  15    2.5514     2.7405     2.1819     0.6000     1.0392     1.2001 
   O  16    0.5979     1.0879     1.8475     2.4704     2.6454     3.2421 

              N  13      C  14      C  15      O  16
              --------------------------------------------
   N  13    0.0000 
   C  14    0.6001     0.0000 
   C  15    1.0393     0.6000     0.0000 
   O  16    3.6233     3.4976     2.9530     0.0000 



ATOMIC CHARGES
   C   1    0.1177543119
   C   2    0.0561661238
   C   3    0.0005193561
   C   4    0.0780850494
   N   5   -0.2388916267
   C   6    0.0327656333
   C   7    0.1751732972
   C   8    0.0773200378
  Br   9   -0.0279532324
   C  10    0.0204492059
   C  11    0.0221657383
   C  12    0.0989325182
   N  13   -0.2423169680
   C  14    0.0989325182
   C  15    0.0221657383
   O  16   -0.2912677011


BOND ANGLES
   2    1    5  Car  Car  Nar    107.994
   2    1    9  Car  Car   Br    119.993
   5    1    9  Nar  Car   Br    132.014
   1    2    3  Car  Car  Car    107.999
   1    2    7  Car  Car   C2    126.001
   3    2    7  Car  Car   C2    126.000
   2    3    4  Car  Car  Car    108.000
   2    3    6  Car  Car   C3    125.993
   4    3    6  Car  Car   C3    126.006
   3    4    5  Car  Car  Nar    108.000
   3    4   10  Car  Car  Car    141.001
   5    4   10  Nar  Car  Car    110.999
   1    5    4  Car  Nar  Car    108.007
   2    7    8  Car   C2   C3     98.999
   2    7   16  Car   C2   O2    130.497
   8    7   16   C3   C2   O2    130.504
   4   10   11  Car  Car  Car    119.999
   4   10   15  Car  Car  Car    120.001
  11   10   15  Car  Car  Car    120.001
  10   11   12  Car  Car  Car    120.003
  11   12   13  Car  Car  Nar    119.996
  12   13   14  Car  Nar  Car    119.996
  13   14   15  Nar  Car  Car    120.003
  10   15   14  Car  Car  Car    120.001


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