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Ethyl 2-methylpyrrole-3-carboxylate
Ethyl 2-methylpyrrole-3-carboxylate ID: API-42920
CAS:936-12-9
Supplier:APIchem

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SMILES:O(C(=O)c1c([nH]cc1)C)CC	ChemMol.com
FORMULA: C8H11NO2
MASS: 153.1784
EXACT MASS: 153.0789786
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.3318     3.0608     0.0000 
   C   4    2.6767     2.0885     1.0000     0.0000 
   C   5    1.7320     1.7320     1.6181     1.0000     0.0000 
   C   6    2.0885     2.6766     1.6181     1.6180     1.0000     0.0000 
   C   7    3.0608     3.3317     1.0000     1.6180     1.6180     1.0000 
   C   8    3.1718     1.9907     1.7820     1.0000     1.7821     2.5876 
   C   9    0.9999     1.0000     2.5877     1.7820     1.0000     1.7820 
   C  10    0.9999     2.0000     4.2636     3.5128     2.6457     3.0882 
   C  11    1.7321     3.0001     5.0580     4.3965     3.4641     3.7046 
   H  12    1.9696     2.9537     2.2159     2.2159     1.4536     0.6199 
   H  13    3.9407     3.5404     0.6200     1.4537     2.2160     2.2160 
   H  14    3.5405     3.9407     1.4537     2.2160     2.2160     1.4538 
   H  15    3.6809     2.6054     1.5990     1.1766     2.1362     2.7750 
   H  16    3.5861     2.1726     2.3514     1.6201     2.3514     3.1982 
   H  17    2.7094     1.3811     2.1362     1.1766     1.5991     2.5417 
   H  18    1.0812     1.4332     4.0031     3.1645     2.4058     3.0310 
   H  19    1.5967     2.1943     4.7633     3.9512     3.1511     3.6736 
   H  20    2.1115     3.0635     5.4276     4.6895     3.8121     4.1700 
   H  21    2.2901     3.6201     5.5838     4.9666     4.0130     4.1622 
   H  22    1.5201     3.0634     4.7410     4.1757     3.1994     3.2906 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   C   9    2.5876     2.1756     0.0000 
   C  10    4.0553     3.8233     1.7320     0.0000 
   C  11    4.7031     4.7901     2.6457     1.0000     0.0000 
   H  12    1.4537     3.1609     1.9763     2.9447     3.4126     0.0000 
   H  13    1.4537     1.9763     3.1610     4.8590     5.6699     2.7973 
   H  14    0.6200     3.1610     3.1610     4.5404     5.1146     1.7288 
   H  15    2.5417     0.6200     2.7019     4.3915     5.3418     3.3834 
   H  16    3.1982     0.6200     2.5891     4.1273     5.1178     3.7611 
   H  17    2.7749     0.6200     1.7133     3.2740     4.2574     3.0502 
   H  18    3.9387     3.3461     1.4155     0.6200     1.5968     3.0137 
   H  19    4.6240     4.1384     2.1828     0.6200     1.0812     3.5576 
   H  20    5.1589     4.9685     2.9083     1.1767     0.6200     3.9333 
   H  21    5.1615     5.3956     3.2380     1.6200     0.6200     3.8071 
   H  22    4.2887     4.6876     2.5121     1.1766     0.6200     2.9308 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.7289     0.0000 
   H  15    1.5987     3.0503     0.0000 
   H  16    2.4539     3.7612     0.8769     0.0000 
   H  17    2.4545     3.3835     1.2400     0.8768     0.0000 
   H  18    4.5720     4.4744     3.9375     3.5965     2.7675     0.0000 
   H  19    5.3433     5.1273     4.7329     4.3669     3.5527     0.7971 
   H  20    6.0279     5.6052     5.5489     5.2308     4.3990     1.6344 
   H  21    6.2005     5.5317     5.9392     5.7336     4.8705     2.2128 
   H  22    5.3600     4.6549     5.2009     5.0785     4.2034     1.7880 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8924     0.0000 
   H  21    1.6310     0.8768     0.0000 
   H  22    1.5200     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4613946908
   O   2   -0.2448973989
   N   3   -0.3639134253
   C   4    0.0269304092
   C   5    0.0791466023
   C   6   -0.0301398935
   C   7    0.0026556152
   C   8   -0.0236643460
   C   9    0.3408905945
   C  10    0.0899862685
   C  11   -0.0305775986
   H  12    0.0640592760
   H  13    0.1650316718
   H  14    0.0806905380
   H  15    0.0292008535
   H  16    0.0292008535
   H  17    0.0292008535
   H  18    0.0694562730
   H  19    0.0694562730
   H  20    0.0262270903
   H  21    0.0262270903
   H  22    0.0262270903


BOND ANGLES
   9    1   10   C2   O3   C3    120.004
   4    3    7  Car  Nar  Car    107.997
   4    3   13  Car  Nar   HC    126.001
   7    3   13  Car  Nar   HC    126.001
   3    4    5  Nar  Car  Car    108.003
   3    4    8  Nar  Car   C3    126.000
   5    4    8  Car  Car   C3    125.997
   4    5    6  Car  Car  Car    107.998
   4    5    9  Car  Car   C2    126.000
   6    5    9  Car  Car   C2    126.001
   5    6    7  Car  Car  Car    107.998
   5    6   12  Car  Car   HC    126.003
   7    6   12  Car  Car   HC    125.999
   3    7    6  Nar  Car  Car    108.003
   3    7   14  Nar  Car   HC    125.999
   6    7   14  Car  Car   HC    125.998
   4    8   15  Car   C3   HC     89.999
   4    8   16  Car   C3   HC    179.974
   4    8   17  Car   C3   HC     90.004
  15    8   16   HC   C3   HC     90.000
  15    8   17   HC   C3   HC    179.974
  16    8   17   HC   C3   HC     89.997
   1    9    2   O3   C2   O2    120.003
   1    9    5   O3   C2  Car    120.000
   2    9    5   O2   C2  Car    119.997
   1   10   11   O3   C3   C3    120.007
   1   10   18   O3   C3   HC     79.997
   1   10   19   O3   C3   HC    159.997
  11   10   18   C3   C3   HC    159.997
  11   10   19   C3   C3   HC     79.997
  18   10   19   HC   C3   HC     80.000
  10   11   20   C3   C3   HC     90.005
  10   11   21   C3   C3   HC    179.974
  10   11   22   C3   C3   HC     89.995
  20   11   21   HC   C3   HC     90.000
  20   11   22   HC   C3   HC    179.974
  21   11   22   HC   C3   HC     90.000


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