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5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester
5-Ethylpyridine-2,3-dicarboxylic acid diethyl ester ID: API-28835
CAS:105151-39-1
Supplier:APIchem

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SMILES:O(C(=O)c1cc(CC)cnc1C(=O)OCC)CC	ChemMol.com
FORMULA: C13H17NO4
MASS: 251.2784
EXACT MASS: 251.1157580
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0001     0.0000 
   O   3    1.7321     2.6458     0.0000 
   O   4    2.6458     1.7321     1.0000     0.0000 
   N   5    3.4641     2.0000     3.0000     2.6457     0.0000 
   C   6    3.0000     3.6056     3.4641     3.6056     1.7321     0.0000 
   C   7    3.6055     4.5826     4.3589     4.5826     2.6458     1.0000 
   C   8    1.7321     2.6458     1.7320     2.0000     1.7320     1.7321 
   C   9    2.0000     3.4642     2.6458     3.0000     2.0000     1.0000 
   C  10    2.6458     1.7321     2.0000     1.7320     1.0000     2.0000 
   C  11    3.6056     3.0000     3.6055     3.4641     1.0000     1.0001 
   C  12    4.5826     5.0001     5.1962     5.2915     3.0000     1.7320 
   C  13    1.0001     3.0000     1.0000     1.7320     2.6457     2.6458 
   C  14    3.0000     1.0001     1.7320     1.0000     1.7320     3.0000 
   C  15    1.0000     4.5827     2.0000     3.0000     4.3589     4.0000 
   C  16    4.5826     1.0000     3.0000     2.0000     3.0000     4.5826 
   C  17    1.7320     5.5678     3.0000     4.0000     5.1962     4.5826 
   C  18    5.5678     1.7320     4.0000     3.0000     3.6055     5.2915 
   H  19    3.8982     5.1958     4.8282     5.1245     3.2657     1.5968 
   H  20    3.1102     4.6339     4.0507     4.3997     2.8113     1.0812 
   H  21    1.7732     4.0131     2.8292     3.3533     2.6200     1.4158 
   H  22    4.2101     3.3533     4.2100     4.0130     1.4158     1.4158 
   H  23    4.5067     4.4739     4.9156     4.9080     2.4825     1.5200 
   H  24    5.1927     5.3371     5.7415     5.7745     3.3533     2.2901 
   H  25    4.7390     5.5457     5.5323     5.7166     3.5505     2.1114 
   H  26    1.5967     4.8385     2.1943     3.1671     4.8281     4.5875 
   H  27    1.0812     4.0631     1.4332     2.4267     4.0506     3.9399 
   H  28    4.0630     1.0812     2.4267     1.4332     2.9560     4.3997 
   H  29    4.8385     1.5967     3.1671     2.1944     3.5888     5.1245 
   H  30    1.5200     5.5056     3.0634     4.0478     4.9156     4.1339 
   H  31    2.2900     6.1810     3.6200     4.6200     5.7415     5.0104 
   H  32    2.1114     5.6972     3.0634     4.0477     5.5322     5.0675 
   H  33    5.6973     2.1114     4.0478     3.0634     4.0750     5.7167 
   H  34    6.1810     2.2900     4.6200     3.6200     4.0601     5.7745 
   H  35    5.5055     1.5200     4.0477     3.0634     3.1879     4.9081 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     1.0001     0.0000 
   C  10    3.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     2.0000     1.7321     1.7320     0.0000 
   C  12    1.0000     3.4641     2.6457     3.6056     2.0000     0.0000 
   C  13    3.4641     1.0000     1.7321     1.7320     3.0000     4.3589 
   C  14    4.0000     1.7320     2.6458     1.0000     2.6457     4.5826 
   C  15    4.5826     2.6458     3.0000     3.4641     4.5826     5.5678 
   C  16    5.5678     3.4641     4.3590     2.6458     4.0000     6.0000 
   C  17    5.0000     3.4641     3.6055     4.3589     5.2915     6.0000 
   C  18    6.2450     4.3589     5.1962     3.4641     4.5826     6.5575 
   H  19    0.6200     3.1513     2.1829     3.5889     2.3452     1.0812 
   H  20    0.6200     2.4059     1.4155     2.9561     2.0295     1.5967 
   H  21    1.8397     1.4158     0.6200     2.2901     2.2901     2.8292 
   H  22    1.8397     2.6200     2.2901     2.2901     0.6200     1.7733 
   H  23    1.1766     3.1995     2.5121     3.1879     1.4956     0.6200 
   H  24    1.6200     4.0131     3.2380     4.0601     2.3716     0.6200 
   H  25    1.1766     3.8121     2.9083     4.0751     2.5559     0.6200 
   H  26    5.1957     3.1512     3.5889     3.8917     5.1245     6.1774 
   H  27    4.6339     2.4059     2.9561     3.1021     4.3997     5.5908 
   H  28    5.3983     3.1021     4.0507     2.4059     3.9399     5.9238 
   H  29    6.1177     3.8917     4.8282     3.1512     4.5875     6.5860 
   H  30    4.4739     3.1995     3.1879     4.1517     4.9081     5.4719 
   H  31    5.3371     4.0130     4.0601     4.9340     5.7745     6.3328 
   H  32    5.5456     3.8121     4.0750     4.6403     5.7166     6.5442 
   H  33    6.6898     4.6402     5.5323     3.8121     5.0675     7.0589 
   H  34    6.7055     4.9339     5.7415     4.0130     5.0104     6.9530 
   H  35    5.8323     4.1517     4.9156     3.1995     4.1339     6.0780 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.7321     3.6056     0.0000 
   C  16    3.6055     1.7321     5.0001     0.0000 
   C  17    2.6458     4.5826     1.0000     6.0000     0.0000 
   C  18    4.5826     2.6458     6.0000     1.0000     7.0000     0.0000 
   H  19    3.8918     4.5875     4.8385     6.1775     5.1441     6.8637 
   H  20    3.1022     3.9399     4.0630     5.5909     4.4225     6.3409 
   H  21    1.8397     3.1408     2.7431     4.8708     3.2069     5.7415 
   H  22    3.6200     3.1407     5.1927     4.3433     5.8809     4.8212 
   H  23    4.1517     4.1339     5.5055     5.4719     6.0319     5.9890 
   H  24    4.9340     5.0104     6.1810     6.3328     6.6200     6.8180 
   H  25    4.6403     5.0675     5.6972     6.5443     6.0319     7.1345 
   H  26    2.1829     3.8981     0.6200     5.1440     1.0813     6.1381 
   H  27    1.4155     3.1102     0.6200     4.4225     1.5968     5.4215 
   H  28    3.1101     1.4155     4.4225     0.6200     5.4215     1.5968 
   H  29    3.8981     2.1829     5.1441     0.6199     6.1381     1.0812 
   H  30    2.5121     4.5067     1.1766     6.0320     0.6200     7.0274 
   H  31    3.2380     5.1927     1.6199     6.6200     0.6200     7.6200 
   H  32    2.9083     4.7390     1.1766     6.0320     0.6200     7.0274 
   H  33    4.7390     2.9083     6.0320     1.1766     7.0274     0.6200 
   H  34    5.1927     3.2380     6.6200     1.6199     7.6200     0.6200 
   H  35    4.5067     2.5121     6.0320     1.1766     7.0274     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.1356     1.3414     0.0000 
   H  22    2.3981     2.2860     2.8059     0.0000 
   H  23    1.5201     1.7880     2.8250     1.1752     0.0000 
   H  24    1.6309     2.2128     3.4458     2.0000     0.8768     0.0000 
   H  25    0.8923     1.6343     2.9660     2.3826     1.2400     0.8768 
   H  26    5.4581     4.6813     3.3572     5.7400     6.0998     6.7888 
   H  27    4.9605     4.1672     2.8258     5.0188     5.4599     6.1910 
   H  28    5.9932     5.3551     4.5177     4.3561     5.4339     6.3075 
   H  29    6.7213     6.1073     5.3074     4.9496     6.0682     6.9332 
   H  30    4.5807     3.8817     2.7290     5.4780     5.5417     6.0910 
   H  31    5.4182     4.7386     3.6055     6.3493     6.4152     6.9508 
   H  32    5.7192     4.9817     3.7269     6.3190     6.5442     7.1636 
   H  33    7.3047     6.7429     6.0474     5.3469     6.5047     7.3470 
   H  34    7.3256     6.8381     6.3006     5.1927     6.3676     7.1725 
   H  35    6.4523     5.9763     5.4888     4.3206     5.4948     6.3056 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.3152     0.0000 
   H  27    5.7856     0.7971     0.0000 
   H  28    6.4363     4.5426     3.8348     0.0000 
   H  29    7.1202     5.2153     4.5426     0.7971     0.0000 
   H  30    5.4719     1.5201     1.7880     5.4809     6.2304     0.0000 
   H  31    6.3105     1.6309     2.2128     6.0411     6.7553     0.8768 
   H  32    6.6027     0.8924     1.6343     5.4327     6.1077     1.2399 
   H  33    7.6232     6.1077     5.4328     1.6344     0.8924     7.1090 
   H  34    7.5440     6.7553     6.0411     2.2128     1.6309     7.6452 
   H  35    6.6677     6.2304     5.4809     1.7880     1.5200     7.0000 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    7.6452     7.0000     0.0000 
   H  34    8.2400     7.6451     0.8768     0.0000 
   H  35    7.6451     7.1090     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4613850763
   O   2   -0.4603675147
   O   3   -0.2448818999
   O   4   -0.2432083126
   N   5   -0.2473901965
   C   6   -0.0286988430
   C   7   -0.0290717444
   C   8    0.0915512516
   C   9   -0.0408580699
   C  10    0.1615335722
   C  11    0.0317031676
   C  12   -0.0612180556
   C  13    0.3414887493
   C  14    0.3584996281
   C  15    0.0899864152
   C  16    0.0900348208
   C  17   -0.0305775981
   C  18   -0.0305769427
   H  19    0.0310976059
   H  20    0.0310976059
   H  21    0.0629508342
   H  22    0.0832375877
   H  23    0.0232880362
   H  24    0.0232880362
   H  25    0.0232880362
   H  26    0.0694562736
   H  27    0.0694562736
   H  28    0.0694569050
   H  29    0.0694569050
   H  30    0.0262270903
   H  31    0.0262270903
   H  32    0.0262270903
   H  33    0.0262270929
   H  34    0.0262270929
   H  35    0.0262270929


BOND ANGLES
  13    1   15   C2   O3   C3    119.998
  14    2   16   C2   O3   C3    120.001
  10    5   11  Car  Nar  Car    120.001
   7    6    9   C3  Car  Car    120.001
   7    6   11   C3  Car  Car    120.001
   9    6   11  Car  Car  Car    119.998
   6    7   12  Car   C3   C3    120.001
   6    7   19  Car   C3   HC    160.002
   6    7   20  Car   C3   HC     79.995
  12    7   19   C3   C3   HC     79.997
  12    7   20   C3   C3   HC    160.004
  19    7   20   HC   C3   HC     80.007
   9    8   10  Car  Car  Car    120.001
   9    8   13  Car  Car   C2    119.998
  10    8   13  Car  Car   C2    120.001
   6    9    8  Car  Car  Car    119.998
   6    9   21  Car  Car   HC    120.002
   8    9   21  Car  Car   HC    120.000
   5   10    8  Nar  Car  Car    120.001
   5   10   14  Nar  Car   C2    120.001
   8   10   14  Car  Car   C2    119.999
   5   11    6  Nar  Car  Car    120.001
   5   11   22  Nar  Car   HC    120.001
   6   11   22  Car  Car   HC    119.998
   7   12   23   C3   C3   HC     90.000
   7   12   24   C3   C3   HC    179.974
   7   12   25   C3   C3   HC     90.000
  23   12   24   HC   C3   HC     90.000
  23   12   25   HC   C3   HC    179.974
  24   12   25   HC   C3   HC     90.000
   1   13    3   O3   C2   O2    120.001
   1   13    8   O3   C2  Car    119.998
   3   13    8   O2   C2  Car    120.001
   2   14    4   O3   C2   O2    119.998
   2   14   10   O3   C2  Car    120.001
   4   14   10   O2   C2  Car    120.001
   1   15   17   O3   C3   C3    120.001
   1   15   26   O3   C3   HC    159.996
   1   15   27   O3   C3   HC     79.997
  17   15   26   C3   C3   HC     80.004
  17   15   27   C3   C3   HC    160.002
  26   15   27   HC   C3   HC     79.999
   2   16   18   O3   C3   C3    119.999
   2   16   28   O3   C3   HC     79.993
   2   16   29   O3   C3   HC    160.002
  18   16   28   C3   C3   HC    160.009
  18   16   29   C3   C3   HC     80.000
  28   16   29   HC   C3   HC     80.009
  15   17   30   C3   C3   HC     90.001
  15   17   31   C3   C3   HC    179.974
  15   17   32   C3   C3   HC     89.999
  30   17   31   HC   C3   HC     90.000
  30   17   32   HC   C3   HC    179.974
  31   17   32   HC   C3   HC     90.000
  16   18   33   C3   C3   HC     90.001
  16   18   34   C3   C3   HC    179.974
  16   18   35   C3   C3   HC     89.999
  33   18   34   HC   C3   HC     90.000
  33   18   35   HC   C3   HC    179.974
  34   18   35   HC   C3   HC     90.000


TORSION ANGLES
  15    1   13    3      0.026
  15    1   13    8    179.974
  13    1   15   17    179.974
  13    1   15   26      0.026
  13    1   15   27      0.026
  16    2   14    4      0.026
  16    2   14   10    179.974
  14    2   16   18    179.974
  14    2   16   28      0.026
  14    2   16   29      0.026
  11    5   10    8      0.026
  11    5   10   14    179.974
  10    5   11    6      0.026
  10    5   11   22    179.974
   9    6    7   12    179.974
   9    6    7   19      0.026
   9    6    7   20      0.026
  11    6    7   12      0.026
  11    6    7   19    179.974
  11    6    7   20    179.974
   7    6    9    8    179.974
   7    6    9   21      0.026
  11    6    9    8      0.026
  11    6    9   21    179.974
   7    6   11    5    179.974
   7    6   11   22      0.026
   9    6   11    5      0.026
   9    6   11   22    179.974
   6    7   12   23      0.026
   6    7   12   24    180.000
   6    7   12   25    179.974
  19    7   12   23    179.974
  19    7   12   24    180.000
  19    7   12   25      0.026
  20    7   12   23    179.974
  20    7   12   24    180.000
  20    7   12   25      0.026
  10    8    9    6      0.026
  10    8    9   21    179.974
  13    8    9    6    179.974
  13    8    9   21      0.026
   9    8   10    5      0.026
   9    8   10   14    179.974
  13    8   10    5    179.974
  13    8   10   14      0.026
   9    8   13    1      0.026
   9    8   13    3    179.974
  10    8   13    1    179.974
  10    8   13    3      0.026
   5   10   14    2      0.026
   5   10   14    4    179.974
   8   10   14    2    179.974
   8   10   14    4      0.026
   1   15   17   30      0.026
   1   15   17   31    179.974
   1   15   17   32    179.974
  26   15   17   30    179.974
  26   15   17   31      0.026
  26   15   17   32      0.026
  27   15   17   30    179.974
  27   15   17   31      0.026
  27   15   17   32      0.026
   2   16   18   33    179.974
   2   16   18   34      0.026
   2   16   18   35      0.026
  28   16   18   33      0.026
  28   16   18   34    179.974
  28   16   18   35    179.974
  29   16   18   33      0.026
  29   16   18   34    179.974
  29   16   18   35    179.974