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N-(4-Bromo-2-nitrophenyl)acetamide
N-(4-Bromo-2-nitrophenyl)acetamide ID: API-42749
CAS:881-50-5
Supplier:APIchem

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SMILES:Brc1cc([N+](=O)[O-])c(NC(=O)C)cc1	ChemMol.com
FORMULA: C8H7BrN2O3
MASS: 259.0568
EXACT MASS: 257.9640041
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6056     4.5826     0.0000 
   O   4    4.3589     3.4641     1.7320     0.0000 
   N   5    4.0000     1.7320     3.0000     1.7321     0.0000 
   N   6    3.4641     3.6055     1.0000     1.0000     2.0000     0.0000 
   C   7    3.0000     2.0000     2.6458     2.0000     1.0000     1.7321 
   C   8    2.6458     3.0000     1.7320     1.7320     1.7321     1.0000 
   C   9    2.6457     1.7320     3.4641     3.0000     1.7320     2.6458 
   C  10    1.7321     3.6056     2.0000     2.6457     2.6458     1.7320 
   C  11    1.7320     2.6457     3.6055     3.6056     2.6457     3.0000 
   C  12    1.0000     3.4641     3.0000     3.4641     3.0000     2.6458 
   C  13    4.5826     1.0000     4.0000     2.6458     1.0000     3.0000 
   C  14    5.5678     1.7320     4.5826     3.0000     1.7320     3.6056 
   H  15    3.1407     1.2347     4.0130     3.3533     1.8396     3.1408 
   H  16    1.8397     4.2100     1.7732     2.8292     3.1408     1.8397 
   H  17    4.3433     2.2901     2.7430     1.2347     0.6201     1.7732 
   H  18    1.8396     2.8292     4.2100     4.2100     3.1407     3.6200 
   H  19    5.6972     1.5200     5.0675     3.5505     2.1114     4.0751 
   H  20    6.1810     2.2901     5.0104     3.3533     2.2901     4.0601 
   H  21    5.5055     2.1114     4.1339     2.4825     1.5200     3.1879 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7321     0.0000 
   C  12    2.0000     1.7321     1.7320     1.0001     1.0000     0.0000 
   C  13    1.7320     2.6458     2.0000     3.4641     3.0000     3.6055 
   C  14    2.6457     3.4641     3.0000     4.3589     4.0000     4.5826 
   H  15    1.4157     2.2901     0.6200     2.6200     1.4158     2.2900 
   H  16    2.2901     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  17    1.4158     1.8397     2.2901     2.8292     3.1408     3.3533 
   H  18    2.2900     2.6200     1.4158     2.2901     0.6200     1.4157 
   H  19    2.9083     3.8121     3.0634     4.6403     4.0478     4.7390 
   H  20    3.2380     4.0131     3.6200     4.9340     4.6200     5.1927 
   H  21    2.5121     3.1995     3.0634     4.1517     4.0478     4.5067 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    1.7732     2.7431     0.0000 
   H  16    4.0130     4.8708     3.2400     0.0000 
   H  17    1.4158     1.8397     2.4522     3.2380     0.0000 
   H  18    3.3533     4.3433     1.6200     2.8059     3.6739     0.0000 
   H  19    1.1766     0.6200     2.6913     5.1887     2.3470     4.3108 
   H  20    1.6200     0.6200     3.3533     5.4271     2.2901     4.9591 
   H  21    1.1766     0.6200     2.9282     4.6147     1.4245     4.4626 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0500711010
   O   2   -0.2757742999
   O   3   -0.5759887586
   O   4    0.0415043773
   N   5   -0.2803901822
   N   6    0.0815680850
   C   7    0.1115552944
   C   8    0.2951263851
   C   9   -0.0327907474
   C  10    0.0314634293
   C  11   -0.0455785500
   C  12    0.0244121882
   C  13    0.2142505787
   C  14    0.0124792214
   H  15    0.0638555924
   H  16    0.0697009491
   H  17    0.1549891355
   H  18    0.0629177807
   H  19    0.0322568740
   H  20    0.0322568740
   H  21    0.0322568740


BOND ANGLES
   7    5   13  Car  Nam   C2    120.001
   7    5   17  Car  Nam   HC    119.997
  13    5   17   C2  Nam   HC    120.002
   3    6    4   O-  Ntr   O2    120.001
   3    6    8   O-  Ntr  Car    119.999
   4    6    8   O2  Ntr  Car    120.001
   5    7    8  Nam  Car  Car    119.998
   5    7    9  Nam  Car  Car    120.001
   8    7    9  Car  Car  Car    120.001
   6    8    7  Ntr  Car  Car    120.001
   6    8   10  Ntr  Car  Car    120.001
   7    8   10  Car  Car  Car    119.998
   7    9   11  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    119.998
  11    9   15  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    119.998
   8   10   16  Car  Car   HC    120.002
  12   10   16  Car  Car   HC    120.000
   9   11   12  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    120.002
  12   11   18  Car  Car   HC    119.998
   1   12   10   Br  Car  Car    119.998
   1   12   11   Br  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001
   2   13    5   O2   C2  Nam    119.999
   2   13   14   O2   C2   C3    120.001
   5   13   14  Nam   C2   C3    120.001
  13   14   19   C2   C3   HC     90.000
  13   14   20   C2   C3   HC    179.974
  13   14   21   C2   C3   HC     90.000
  19   14   20   HC   C3   HC     90.000
  19   14   21   HC   C3   HC    179.974
  20   14   21   HC   C3   HC     90.000


TORSION ANGLES
  13    5    7    8    179.974
  13    5    7    9      0.026
  17    5    7    8      0.026
  17    5    7    9    179.974
   7    5   13    2      0.026
   7    5   13   14    179.974
  17    5   13    2    179.974
  17    5   13   14      0.026
   3    6    8    7    179.974
   3    6    8   10      0.026
   4    6    8    7      0.026
   4    6    8   10    179.974
   5    7    8    6      0.026
   5    7    8   10    179.974
   9    7    8    6    179.974
   9    7    8   10      0.026
   5    7    9   11    179.974
   5    7    9   15      0.026
   8    7    9   11      0.026
   8    7    9   15    179.974
   6    8   10   12    179.974
   6    8   10   16      0.026
   7    8   10   12      0.026
   7    8   10   16    179.974
   7    9   11   12      0.026
   7    9   11   18    179.974
  15    9   11   12    179.974
  15    9   11   18      0.026
   8   10   12    1    179.974
   8   10   12   11      0.026
  16   10   12    1      0.026
  16   10   12   11    179.974
   9   11   12    1    179.974
   9   11   12   10      0.026
  18   11   12    1      0.026
  18   11   12   10    179.974
   2   13   14   19      0.026
   2   13   14   20    180.000
   2   13   14   21    179.974
   5   13   14   19    179.974
   5   13   14   20    180.000
   5   13   14   21      0.026