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methyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate
methyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate ID: AN-7116
CAS:856579-28-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)c1cc([N+](=O)[O-])c[nH]c1=O)C	7204882
FORMULA: C7H6N2O5
MASS: 198.1329
EXACT MASS: 198.0276713
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7320     0.0000 
   O   4    4.5826     4.5826     5.1962     0.0000 
   O   5    3.4641     4.5826     4.5826     1.7321     0.0000 
   N   6    3.4641     1.7321     3.0000     3.0000     3.4641     0.0000 
   N   7    3.6055     4.0000     4.3589     1.0001     1.0000     2.6457 
   C   8    1.7320     1.7320     1.7320     3.4642     3.0000     1.7321 
   C   9    3.0000     3.0000     3.4641     1.7321     1.7320     1.7320 
   C  10    2.0000     2.6458     2.6458     2.6458     2.0000     2.0000 
   C  11    2.6457     1.0000     2.0000     3.6056     3.6056     1.0001 
   C  12    3.6056     2.6458     3.6055     2.0000     2.6457     1.0000 
   C  13    1.0000     2.0000     1.0000     4.3590     3.6055     2.6458 
   C  14    1.0000     3.6055     2.0000     5.5678     4.3589     4.3589 
   H  15    1.7733     3.1408     2.8292     2.8292     1.7732     2.6200 
   H  16    4.2100     3.1408     4.2100     1.7733     2.8292     1.4157 
   H  17    4.0131     1.8397     3.3533     3.3533     4.0130     0.6200 
   H  18    1.1766     4.0750     2.5558     5.5055     4.1517     4.6403 
   H  19    1.6199     4.0601     2.3716     6.1810     4.9339     4.9340 
   H  20    1.1766     3.1879     1.4956     5.6973     4.6402     4.1517 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7320     1.0001     1.0000     0.0000 
   C  11    3.0000     1.0000     2.0000     1.7321     0.0000 
   C  12    1.7320     2.0000     1.0000     1.7320     1.7321     0.0000 
   C  13    3.4641     1.0000     2.6458     1.7321     1.7320     3.0000 
   C  14    4.5826     2.6457     4.0000     3.0000     3.4641     4.5826 
   H  15    1.8396     1.4158     1.4158     0.6200     2.2901     2.2901 
   H  16    1.8397     2.6200     1.4158     2.2900     2.2901     0.6200 
   H  17    3.1407     2.2901     2.2901     2.6200     1.4158     1.4158 
   H  18    4.5067     2.9083     4.0477     3.0634     3.8121     4.7390 
   H  19    5.1927     3.2379     4.6200     3.6200     4.0130     5.1927 
   H  20    4.7390     2.5121     4.0478     3.0634     3.1995     4.5067 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   H  15    1.8397     2.7431     0.0000 
   H  16    3.6200     5.1927     2.8059     0.0000 
   H  17    3.1408     4.8708     3.2400     1.6199     0.0000 
   H  18    2.1114     0.6200     2.6913     5.3312     5.1887     0.0000 
   H  19    2.2900     0.6200     3.3533     5.8049     5.4271     0.8768 
   H  20    1.5200     0.6200     2.9283     5.1259     4.6147     1.2399 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4643285096
   O   2   -0.2670159019
   O   3   -0.2447740586
   O   4   -0.5759995777
   O   5    0.0414907952
   N   6   -0.3224813229
   N   7    0.0811249815
   C   8    0.1294571684
   C   9    0.2898767112
   C  10    0.0363057107
   C  11    0.2631906580
   C  12    0.0826144053
   C  13    0.3444246406
   C  14    0.0819968063
   H  15    0.0695646095
   H  16    0.0877020440
   H  17    0.1685566159
   H  18    0.0660980747
   H  19    0.0660980747
   H  20    0.0660980747


BOND ANGLES
  13    1   14   C2   O3   C3    120.001
  11    6   12  Car  Nar  Car    120.001
  11    6   17  Car  Nar   HC    119.998
  12    6   17  Car  Nar   HC    120.001
   4    7    5   O-  Ntr   O2    119.998
   4    7    9   O-  Ntr  Car    120.001
   5    7    9   O2  Ntr  Car    120.001
  10    8   11  Car  Car  Car    119.998
  10    8   13  Car  Car   C2    120.001
  11    8   13  Car  Car   C2    120.001
   7    9   10  Ntr  Car  Car    119.999
   7    9   12  Ntr  Car  Car    120.001
  10    9   12  Car  Car  Car    120.001
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
   9   10   15  Car  Car   HC    120.001
   2   11    6   O2  Car  Nar    120.001
   2   11    8   O2  Car  Car    120.001
   6   11    8  Nar  Car  Car    119.998
   6   12    9  Nar  Car  Car    120.001
   6   12   16  Nar  Car   HC    119.998
   9   12   16  Car  Car   HC    120.002
   1   13    3   O3   C2   O2    120.001
   1   13    8   O3   C2  Car    120.001
   3   13    8   O2   C2  Car    119.999
   1   14   18   O3   C3   HC     89.999
   1   14   19   O3   C3   HC    179.974
   1   14   20   O3   C3   HC     90.001
  18   14   19   HC   C3   HC     90.000
  18   14   20   HC   C3   HC    179.974
  19   14   20   HC   C3   HC     90.000


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