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N-methyl-1-(2-nitrophenyl)methanamine
N-methyl-1-(2-nitrophenyl)methanamine ID: AN-40198
CAS:56222-08-3
Supplier:AN PharmaTech Co Ltd

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SMILES:[O-][N+](=O)c1c(CNC)cccc1	409438
FORMULA: C8H10N2O2
MASS: 166.1772
EXACT MASS: 166.0742276
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    4.0000     2.6458     0.0000 
   N   4    1.0000     1.0000     3.0000     0.0000 
   C   5    2.6457     2.0000     1.7321     1.7320     0.0000 
   C   6    3.0000     1.7321     1.0000     2.0000     1.0001     0.0000 
   C   7    1.7320     1.7320     2.6458     1.0000     1.0000     1.7321 
   C   8    3.4641     3.0000     2.0000     2.6457     1.0000     1.7321 
   C   9    2.0000     2.6457     3.4641     1.7320     1.7320     2.6458 
   C  10    3.6055     3.6055     3.0000     3.0000     1.7320     2.6458 
   C  11    3.0000     3.4641     3.6055     2.6457     2.0000     3.0000 
   C  12    4.5826     3.0000     1.0000     3.6055     2.6458     1.7320 
   H  13    2.4267     1.1267     1.5968     1.4332     1.0812     0.6200 
   H  14    3.1671     1.6279     1.0812     2.1944     1.5968     0.6199 
   H  15    4.0130     3.3533     1.7732     3.1408     1.4158     1.8397 
   H  16    4.3433     3.1408     0.6200     3.3533     1.8397     1.4158 
   H  17    1.7733     2.8292     4.0131     1.8397     2.2901     3.1409 
   H  18    4.2100     4.2100     3.3533     3.6200     2.2901     3.1408 
   H  19    3.3533     4.0130     4.2101     3.1408     2.6200     3.6201 
   H  20    4.1339     2.4825     1.1766     3.1879     2.5121     1.5200 
   H  21    5.0104     3.3533     1.6199     4.0601     3.2380     2.2900 
   H  22    5.0675     3.5505     1.1766     4.0750     2.9083     2.1114 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7320     1.7320     1.0000     1.0000     0.0000 
   C  12    3.4641     3.0000     4.3589     4.0000     4.5826     0.0000 
   H  13    1.4155     2.0295     2.4059     2.8113     2.9560     2.1829 
   H  14    2.1829     2.3451     3.1512     3.2657     3.5888     1.4155 
   H  15    2.2901     0.6201     2.6200     1.4158     2.2901     2.7430 
   H  16    2.8292     1.7733     3.5191     2.7431     3.4849     1.4158 
   H  17    1.4158     2.6200     0.6201     2.2901     1.4158     4.8708 
   H  18    2.6200     1.4158     2.2901     0.6200     1.4158     4.3433 
   H  19    2.2901     2.2901     1.4158     1.4158     0.6201     5.1928 
   H  20    3.1995     3.0634     4.1517     4.0477     4.5067     0.6200 
   H  21    4.0130     3.6200     4.9339     4.6200     5.1927     0.6200 
   H  22    3.8121     3.0634     4.6402     4.0478     4.7390     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.2860     2.3980     0.0000 
   H  16    2.0354     1.6620     1.3800     0.0000 
   H  17    2.8161     3.5956     3.2401     4.1078     0.0000 
   H  18    3.3700     3.7574     1.6200     3.0000     2.8059     0.0000 
   H  19    3.5650     4.2080     2.8060     4.0602     1.6200     1.6200 
   H  20    1.8217     1.0254     2.9282     1.7477     4.6147     4.4626 
   H  21    2.6726     1.8777     3.3532     2.0033     5.4271     4.9591 
   H  22    2.6420     1.9300     2.6913     1.3126     5.1887     4.3108 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    5.1259     0.0000 
   H  21    5.8050     0.8768     0.0000 
   H  22    5.3313     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.5760315529
   O   2    0.0414506605
   N   3   -0.3147911984
   N   4    0.0799221096
   C   5    0.0433730333
   C   6    0.0273773718
   C   7    0.2774994502
   C   8   -0.0508972231
   C   9    0.0159145572
   C  10   -0.0610442446
   C  11   -0.0553305468
   C  12   -0.0154882322
   H  13    0.0475499333
   H  14    0.0475499333
   H  15    0.0622808932
   H  16    0.1219478520
   H  17    0.0685268561
   H  18    0.0617721336
   H  19    0.0619673845
   H  20    0.0388169431
   H  21    0.0388169431
   H  22    0.0388169431


BOND ANGLES
   6    3   12   C3   N3   C3    119.999
   6    3   16   C3   N3   HC    120.001
  12    3   16   C3   N3   HC    120.001
   1    4    2   O-  Ntr   O2    119.999
   1    4    7   O-  Ntr  Car    120.001
   2    4    7   O2  Ntr  Car    120.001
   6    5    7   C3  Car  Car    120.001
   6    5    8   C3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   3    6    5   N3   C3  Car    120.001
   3    6   13   N3   C3   HC    160.009
   3    6   14   N3   C3   HC     80.000
   5    6   13  Car   C3   HC     79.990
   5    6   14  Car   C3   HC    159.999
  13    6   14   HC   C3   HC     80.009
   4    7    5  Ntr  Car  Car    120.001
   4    7    9  Ntr  Car  Car    120.001
   5    7    9  Car  Car  Car    119.999
   5    8   10  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    119.997
  10    8   15  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    120.002
  11    9   17  Car  Car   HC    119.997
   8   10   11  Car  Car  Car    119.999
   8   10   18  Car  Car   HC    120.001
  11   10   18  Car  Car   HC    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   19  Car  Car   HC    119.997
  10   11   19  Car  Car   HC    120.002
   3   12   20   N3   C3   HC     89.999
   3   12   21   N3   C3   HC    179.974
   3   12   22   N3   C3   HC     90.001
  20   12   21   HC   C3   HC     90.000
  20   12   22   HC   C3   HC    179.974
  21   12   22   HC   C3   HC     90.000


TORSION ANGLES
  12    3    6    5    179.974
  12    3    6   13      0.026
  12    3    6   14      0.026
  16    3    6    5      0.026
  16    3    6   13    179.974
  16    3    6   14    179.974
   6    3   12   20      0.026
   6    3   12   21      0.026
   6    3   12   22    179.974
  16    3   12   20    179.974
  16    3   12   21    179.974
  16    3   12   22      0.026
   1    4    7    5    179.974
   1    4    7    9      0.026
   2    4    7    5      0.026
   2    4    7    9    179.974
   7    5    6    3    179.974
   7    5    6   13      0.026
   7    5    6   14      0.026
   8    5    6    3      0.026
   8    5    6   13    179.974
   8    5    6   14    179.974
   6    5    7    4      0.026
   6    5    7    9    179.974
   8    5    7    4    179.974
   8    5    7    9      0.026
   6    5    8   10    179.974
   6    5    8   15      0.026
   7    5    8   10      0.026
   7    5    8   15    179.974
   4    7    9   11    179.974
   4    7    9   17      0.026
   5    7    9   11      0.026
   5    7    9   17    179.974
   5    8   10   11      0.026
   5    8   10   18    179.974
  15    8   10   11    179.974
  15    8   10   18      0.026
   7    9   11   10      0.026
   7    9   11   19    179.974
  17    9   11   10    179.974
  17    9   11   19      0.026
   8   10   11    9      0.026
   8   10   11   19    179.974
  18   10   11    9    179.974
  18   10   11   19      0.026