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methyl 2-methoxy-6-nitro-benzoate
methyl 2-methoxy-6-nitro-benzoate ID: AN-12016
CAS:77901-52-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1c(c([N+](=O)[O-])ccc1)C(=O)OC)C	12660844
FORMULA: C9H9NO5
MASS: 211.1715
EXACT MASS: 211.0480724
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    3.0000     1.7321     0.0000 
   O   4    4.3589     4.0000     2.6457     0.0000 
   O   5    3.6055     2.6458     1.0000     1.7320     0.0000 
   N   6    3.4641     3.0000     1.7320     1.0000     1.0000     0.0000 
   C   7    1.7320     1.7320     1.7321     2.6458     2.0000     1.7321 
   C   8    2.6458     2.6458     2.0000     1.7320     1.7320     1.0000 
   C   9    1.0000     2.0000     2.6458     3.4641     3.0000     2.6458 
   C  10    1.7320     3.0000     3.4641     3.6055     3.6056     3.0000 
   C  11    3.0000     3.4641     3.0000     2.0000     2.6457     1.7320 
   C  12    2.6457     3.6055     3.6056     3.0000     3.4641     2.6458 
   C  13    2.0000     1.0000     1.0001     3.0000     1.7321     2.0000 
   C  14    1.0001     2.6458     4.0001     5.1962     4.5826     4.3590 
   C  15    2.6457     1.0000     2.0000     4.5826     3.0000     3.6056 
   H  16    1.8397     3.3533     4.0130     4.2100     4.2100     3.6200 
   H  17    3.6200     4.0130     3.3533     1.7732     2.8292     1.8397 
   H  18    3.1407     4.2100     4.2101     3.3533     4.0131     3.1408 
   H  19    1.1766     2.9083     4.0478     4.9156     4.5068     4.1518 
   H  20    1.6200     3.2380     4.6201     5.7415     5.1928     4.9340 
   H  21    1.1767     2.5121     4.0479     5.5323     4.7391     4.6403 
   H  22    2.5121     1.1766     2.5559     5.0675     3.5505     4.0751 
   H  23    3.2380     1.6200     2.3716     5.0104     3.3533     4.0601 
   H  24    2.9083     1.1766     1.4956     4.1339     2.4825     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    1.7320     2.0000     1.0000     0.0000 
   C  11    1.7321     1.0000     2.0000     1.7321     0.0000 
   C  12    2.0000     1.7321     1.7320     1.0000     1.0001     0.0000 
   C  13    1.0000     1.7321     1.7320     2.6457     2.6458     3.0000 
   C  14    2.6458     3.4642     1.7321     2.0000     3.6056     3.0000 
   C  15    2.6457     3.4641     3.0000     4.0000     4.3589     4.5826 
   H  16    2.2900     2.6200     1.4158     0.6200     2.2901     1.4157 
   H  17    2.2901     1.4158     2.6200     2.2901     0.6200     1.4158 
   H  18    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  19    2.5121     3.1996     1.5201     1.4956     3.1880     2.4825 
   H  20    3.2380     4.0131     2.2901     2.3716     4.0602     3.3533 
   H  21    2.9083     3.8122     2.1115     2.5558     4.0751     3.5505 
   H  22    2.9083     3.8121     3.0634     4.0478     4.6403     4.7390 
   H  23    3.2380     4.0131     3.6200     4.6200     4.9340     5.1927 
   H  24    2.5121     3.1995     3.0634     4.0478     4.1517     4.5067 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    1.7320     3.4641     0.0000 
   H  16    3.1407     1.7733     4.3433     0.0000 
   H  17    3.1408     4.2101     4.8708     2.8059     0.0000 
   H  18    3.6200     3.3533     5.1927     1.6199     1.6200     0.0000 
   H  19    3.0634     0.6200     3.8121     1.1753     3.7712     2.7824 
   H  20    3.6200     0.6200     4.0130     2.0000     4.6469     3.6200 
   H  21    3.0634     0.6200     3.1995     2.3826     4.6901     3.9391 
   H  22    2.1114     3.1995     0.6200     4.3108     5.1887     5.3313 
   H  23    2.2901     4.0131     0.6200     4.9591     5.4271     5.8050 
   H  24    1.5200     3.8121     0.6200     4.4626     4.6147     5.1259 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    3.6267     3.6980     2.8442     0.0000 
   H  23    4.3934     4.5380     3.6981     0.8768     0.0000 
   H  24    4.0841     4.3935     3.6268     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4940584271
   O   2   -0.4642135987
   O   3   -0.2445883729
   O   4   -0.5760200437
   O   5    0.0414651179
   N   6    0.0805849568
   C   7    0.1770341115
   C   8    0.2906595989
   C   9    0.1406833051
   C  10   -0.0186955789
   C  11    0.0166882554
   C  12   -0.0518505705
   C  13    0.3491634766
   C  14    0.0788225506
   C  15    0.0819990034
   H  16    0.0654276194
   H  17    0.0685432346
   H  18    0.0620804801
   H  19    0.0659935434
   H  20    0.0659935434
   H  21    0.0659935434
   H  22    0.0660980837
   H  23    0.0660980837
   H  24    0.0660980837


BOND ANGLES
   9    1   14  Car   O3   C3    120.001
  13    2   15   C2   O3   C3    120.001
   4    6    5   O-  Ntr   O2    120.001
   4    6    8   O-  Ntr  Car    119.999
   5    6    8   O2  Ntr  Car    120.001
   8    7    9  Car  Car  Car    120.001
   8    7   13  Car  Car   C2    119.998
   9    7   13  Car  Car   C2    120.001
   6    8    7  Ntr  Car  Car    120.001
   6    8   11  Ntr  Car  Car    120.001
   7    8   11  Car  Car  Car    119.998
   1    9    7   O3  Car  Car    119.999
   1    9   10   O3  Car  Car    120.001
   7    9   10  Car  Car  Car    120.001
   9   10   12  Car  Car  Car    120.001
   9   10   16  Car  Car   HC    120.002
  12   10   16  Car  Car   HC    119.998
   8   11   12  Car  Car  Car    119.998
   8   11   17  Car  Car   HC    120.002
  12   11   17  Car  Car   HC    120.000
  10   12   11  Car  Car  Car    120.001
  10   12   18  Car  Car   HC    120.001
  11   12   18  Car  Car   HC    119.998
   2   13    3   O3   C2   O2    120.001
   2   13    7   O3   C2  Car    120.001
   3   13    7   O2   C2  Car    119.998
   1   14   19   O3   C3   HC     89.996
   1   14   20   O3   C3   HC    179.974
   1   14   21   O3   C3   HC     90.004
  19   14   20   HC   C3   HC     90.000
  19   14   21   HC   C3   HC    179.974
  20   14   21   HC   C3   HC     90.000
   2   15   22   O3   C3   HC     90.000
   2   15   23   O3   C3   HC    179.974
   2   15   24   O3   C3   HC     90.000
  22   15   23   HC   C3   HC     90.000
  22   15   24   HC   C3   HC    179.974
  23   15   24   HC   C3   HC     90.000


TORSION ANGLES
  14    1    9    7    179.974
  14    1    9   10      0.026
   9    1   14   19      0.026
   9    1   14   20      0.026
   9    1   14   21    179.974
  15    2   13    3      0.026
  15    2   13    7    179.974
  13    2   15   22    179.974
  13    2   15   23    180.000
  13    2   15   24      0.026
   4    6    8    7    179.974
   4    6    8   11      0.026
   5    6    8    7      0.026
   5    6    8   11    179.974
   9    7    8    6    179.974
   9    7    8   11      0.026
  13    7    8    6      0.026
  13    7    8   11    179.974
   8    7    9    1    179.974
   8    7    9   10      0.026
  13    7    9    1      0.026
  13    7    9   10    179.974
   8    7   13    2    179.974
   8    7   13    3      0.026
   9    7   13    2      0.026
   9    7   13    3    179.974
   6    8   11   12    179.974
   6    8   11   17      0.026
   7    8   11   12      0.026
   7    8   11   17    179.974
   1    9   10   12    179.974
   1    9   10   16      0.026
   7    9   10   12      0.026
   7    9   10   16    179.974
   9   10   12   11      0.026
   9   10   12   18    179.974
  16   10   12   11    179.974
  16   10   12   18      0.026
   8   11   12   10      0.026
   8   11   12   18    179.974
  17   11   12   10    179.974
  17   11   12   18      0.026