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Dimethyl 2,5-pyridinedicarboxylate
Dimethyl 2,5-pyridinedicarboxylate ID: API-42752
CAS:881-86-7
Supplier:APIchem

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SMILES:O(C(=O)c1ccc(nc1)C(=O)OC)C	ChemMol.com
FORMULA: C9H9NO4
MASS: 195.1721
EXACT MASS: 195.0531578
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.2915     0.0000 
   O   3    1.7320     5.0001     0.0000 
   O   4    5.0001     1.7320     5.2916     0.0000 
   N   5    3.0000     2.6458     3.4641     2.0000     0.0000 
   C   6    1.7321     3.6055     1.7321     3.6056     1.7320     0.0000 
   C   7    3.6055     1.7321     3.6056     1.7321     1.0000     2.0000 
   C   8    2.6458     3.0000     2.0000     3.4641     2.0000     1.0000 
   C   9    3.4641     2.0000     3.0000     2.6458     1.7320     1.7320 
   C  10    2.0000     3.4641     2.6458     3.0000     1.0000     1.0000 
   C  11    1.0000     4.5826     1.0000     4.5827     2.6458     1.0001 
   C  12    4.5826     1.0000     4.5827     1.0000     1.7321     3.0000 
   C  13    1.0000     6.2450     2.0000     6.0000     4.0000     2.6458 
   C  14    6.2450     1.0000     6.0000     2.0000     3.4641     4.5826 
   H  15    2.8292     3.3533     1.7733     4.0131     2.6200     1.4158 
   H  16    4.0131     1.7732     3.3533     2.8292     2.2901     2.2901 
   H  17    1.7732     4.0131     2.8292     3.3533     1.4158     1.4158 
   H  18    1.1766     6.4446     2.5557     6.0320     4.0478     2.9083 
   H  19    1.6199     6.8428     2.3715     6.6200     4.6200     3.2380 
   H  20    1.1766     6.1022     1.4955     6.0320     4.0477     2.5121 
   H  21    6.4446     1.1766     6.0320     2.5557     3.8121     4.7390 
   H  22    6.8428     1.6199     6.6200     2.3715     4.0130     5.1927 
   H  23    6.1022     1.1766     6.0320     1.4955     3.1995     4.5067 

              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     1.0000     0.0000 
   C  10    1.7320     1.7320     2.0000     0.0000 
   C  11    3.0000     1.7321     2.6458     1.7321     0.0000 
   C  12    1.0001     2.6458     1.7321     2.6458     4.0001     0.0000 
   C  13    4.5826     3.4641     4.3589     3.0000     1.7320     5.5678 
   C  14    2.6458     4.0000     3.0000     4.3589     5.5678     1.7320 
   H  15    2.2901     0.6200     1.4158     2.2901     1.8397     3.1408 
   H  16    1.4158     1.4158     0.6201     2.6200     3.1409     1.8397 
   H  17    2.2901     2.2901     2.6200     0.6201     1.8397     3.1409 
   H  18    4.7390     3.8121     4.6402     3.0634     2.1114     5.6973 
   H  19    5.1927     4.0130     4.9339     3.6200     2.2900     6.1810 
   H  20    4.5067     3.1995     4.1517     3.0634     1.5200     5.5055 
   H  21    2.9083     4.0478     3.0634     4.6402     5.6973     2.1114 
   H  22    3.2380     4.6200     3.6200     4.9339     6.1810     2.2900 
   H  23    2.5121     4.0477     3.0634     4.1517     5.5055     1.5200 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.2111     0.0000 
   H  15    3.5191     4.3433     0.0000 
   H  16    4.8708     2.7430     1.6200     0.0000 
   H  17    2.7430     4.8708     2.8059     3.2401     0.0000 
   H  18    0.6200     7.3846     3.9474     5.1887     2.6913     0.0000 
   H  19    0.6200     7.8143     4.0130     5.4271     3.3532     0.8768 
   H  20    0.6200     7.0878     3.1552     4.6147     2.9282     1.2399 
   H  21    7.3846     0.6200     4.3108     2.6913     5.1887     7.6048 
   H  22    7.8143     0.6200     4.9591     3.3532     5.4271     7.9747 
   H  23    7.0878     0.6200     4.4626     2.9282     4.6147     7.2111 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    7.9747     7.2111     0.0000 
   H  22    8.4200     7.7007     0.8768     0.0000 
   H  23    7.7007     7.0172     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4644169083
   O   2   -0.4633992599
   O   3   -0.2449168334
   O   4   -0.2432431298
   N   5   -0.2476032042
   C   6    0.0770644792
   C   7    0.1475587431
   C   8   -0.0440645988
   C   9   -0.0284888369
   C  10    0.0424675815
   C  11    0.3404021227
   C  12    0.3574247834
   C  13    0.0819951854
   C  14    0.0820436211
   H  15    0.0626786137
   H  16    0.0641185938
   H  17    0.0837887495
   H  18    0.0660980683
   H  19    0.0660980683
   H  20    0.0660980683
   H  21    0.0660986977
   H  22    0.0660986977
   H  23    0.0660986977


BOND ANGLES
  11    1   13   C2   O3   C3    119.999
  12    2   14   C2   O3   C3    119.999
   7    5   10  Car  Nar  Car    119.999
   8    6   10  Car  Car  Car    120.001
   8    6   11  Car  Car   C2    120.001
  10    6   11  Car  Car   C2    119.998
   5    7    9  Nar  Car  Car    120.001
   5    7   12  Nar  Car   C2    120.001
   9    7   12  Car  Car   C2    119.998
   6    8    9  Car  Car  Car    119.999
   6    8   15  Car  Car   HC    120.001
   9    8   15  Car  Car   HC    120.001
   7    9    8  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    119.997
   8    9   16  Car  Car   HC    120.002
   5   10    6  Nar  Car  Car    120.001
   5   10   17  Nar  Car   HC    120.002
   6   10   17  Car  Car   HC    119.997
   1   11    3   O3   C2   O2    120.001
   1   11    6   O3   C2  Car    120.001
   3   11    6   O2   C2  Car    119.998
   2   12    4   O3   C2   O2    120.001
   2   12    7   O3   C2  Car    120.001
   4   12    7   O2   C2  Car    119.998
   1   13   18   O3   C3   HC     90.001
   1   13   19   O3   C3   HC    179.974
   1   13   20   O3   C3   HC     89.999
  18   13   19   HC   C3   HC     90.000
  18   13   20   HC   C3   HC    179.974
  19   13   20   HC   C3   HC     90.000
   2   14   21   O3   C3   HC     90.001
   2   14   22   O3   C3   HC    179.974
   2   14   23   O3   C3   HC     89.999
  21   14   22   HC   C3   HC     90.000
  21   14   23   HC   C3   HC    179.974
  22   14   23   HC   C3   HC     90.000


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