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2,4-Dimethyl-3-ethylpyrrole
2,4-Dimethyl-3-ethylpyrrole ID: API-40327
CAS:517-22-6
Supplier:APIchem

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SMILES:[nH]1c(c(c(c1)C)CC)C	ChemMol.com
FORMULA: C8H13N
MASS: 123.1955
EXACT MASS: 123.1047994
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.6180     0.0000 
   C   3    1.0000     0.9999     0.0000 
   C   4    1.6180     1.0000     1.6180     0.0000 
   C   5    2.5877     1.0001     1.7820     1.7821     0.0000 
   C   6    1.0000     1.6180     1.6180     0.9999     2.5876     0.0000 
   C   7    1.7820     1.7820     1.0000     2.5876     2.1756     2.5876 
   C   8    2.5877     1.7821     2.5876     1.0001     2.1756     1.7820 
   C   9    3.3317     1.7321     2.6767     2.0886     1.0000     3.0608 
   H  10    2.4337     1.0813     1.4934     2.0509     0.6200     2.6728 
   H  11    3.1347     1.5968     2.2510     2.3986     0.6200     3.2017 
   H  12    0.6200     2.2159     1.4537     2.2159     3.1610     1.4537 
   H  13    1.4537     2.2160     2.2160     1.4537     3.1610     0.6200 
   H  14    1.5990     2.1361     1.1766     2.7749     2.7019     2.5417 
   H  15    2.3513     2.3513     1.6200     3.1981     2.5890     3.1981 
   H  16    2.1362     1.5990     1.1766     2.5417     1.7133     2.7749 
   H  17    2.7749     1.5990     2.5417     1.1767     1.7132     2.1362 
   H  18    3.1982     2.3514     3.1982     1.6201     2.5891     2.3514 
   H  19    2.5417     2.1362     2.7749     1.1766     2.7019     1.5990 
   H  20    3.7285     2.1115     2.9585     2.6369     1.1766     3.5762 
   H  21    3.8518     2.2901     3.2622     2.4703     1.6200     3.4684 
   H  22    3.0114     1.5201     2.5190     1.5937     1.1766     2.5916 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.5202     0.0000 
   C   9    3.1718     1.9908     0.0000 
   H  10    1.6410     2.6442     1.5968     0.0000 
   H  11    2.4210     2.7119     1.0813     0.7971     0.0000 
   H  12    1.9763     3.1610     3.9407     2.9438     3.6813     0.0000 
   H  13    3.1610     1.9763     3.5404     3.2829     3.7796     1.7289 
   H  14    0.6200     3.7583     3.6809     2.2134     3.0057     1.5987 
   H  15    0.6200     4.1143     3.5861     1.9960     2.7125     2.4538 
   H  16    0.6200     3.3805     2.7095     1.1206     1.8594     2.4545 
   H  17    3.3804     0.6200     1.3811     2.2553     2.1881     3.3835 
   H  18    4.1143     0.6200     2.1726     3.1182     3.0579     3.7612 
   H  19    3.7583     0.6201     2.6054     3.1090     3.2695     3.0502 
   H  20    3.2752     2.6100     0.6200     1.6343     0.8924     4.3177 
   H  21    3.7904     2.1191     0.6200     2.2128     1.6309     4.4684 
   H  22    3.1879     1.3723     0.6200     1.7880     1.5201     3.6310 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.0503     0.0000 
   H  15    3.7611     0.8768     0.0000 
   H  16    3.3835     1.2400     0.8767     0.0000 
   H  17    2.4545     3.7125     3.9384     3.1370     0.0000 
   H  18    2.4539     4.3718     4.6994     3.9384     0.8768     0.0000 
   H  19    1.5986     3.9034     4.3717     3.7125     1.2400     0.8769 
   H  20    4.0890     3.8380     3.5993     2.7374     2.0010     2.7801 
   H  21    3.8879     4.2927     4.2049     3.3282     1.5082     2.1203 
   H  22    3.0196     3.6245     3.6788     2.8210     0.7611     1.5749 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    3.2232     0.0000 
   H  21    2.7341     0.8767     0.0000 
   H  22    1.9889     1.2400     0.8769     0.0000 



ATOMIC CHARGES
   N   1   -0.3640960637
   C   2   -0.0244852340
   C   3    0.0162824147
   C   4   -0.0297575510
   C   5   -0.0286135137
   C   6    0.0050422155
   C   7   -0.0241938353
   C   8   -0.0380335594
   C   9   -0.0612015130
   H  10    0.0311140108
   H  11    0.0311140108
   H  12    0.1650293085
   H  13    0.0809462116
   H  14    0.0291883001
   H  15    0.0291883001
   H  16    0.0291883001
   H  17    0.0278078189
   H  18    0.0278078189
   H  19    0.0278078189
   H  20    0.0232882471
   H  21    0.0232882471
   H  22    0.0232882471


BOND ANGLES
   3    1    6  Car  Nar  Car    107.997
   3    1   12  Car  Nar   HC    126.001
   6    1   12  Car  Nar   HC    126.001
   3    2    4  Car  Car  Car    108.000
   3    2    5  Car  Car   C3    126.002
   4    2    5  Car  Car   C3    125.998
   1    3    2  Nar  Car  Car    108.001
   1    3    7  Nar  Car   C3    126.000
   2    3    7  Car  Car   C3    125.998
   2    4    6  Car  Car  Car    108.000
   2    4    8  Car  Car   C3    125.998
   6    4    8  Car  Car   C3    126.002
   2    5    9  Car   C3   C3    119.998
   2    5   10  Car   C3   HC     79.998
   2    5   11  Car   C3   HC    159.998
   9    5   10   C3   C3   HC    160.004
   9    5   11   C3   C3   HC     80.004
  10    5   11   HC   C3   HC     80.000
   1    6    4  Nar  Car  Car    108.001
   1    6   13  Nar  Car   HC    125.999
   4    6   13  Car  Car   HC    126.000
   3    7   14  Car   C3   HC     89.999
   3    7   15  Car   C3   HC    179.974
   3    7   16  Car   C3   HC     90.004
  14    7   15   HC   C3   HC     89.997
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     90.000
   4    8   17  Car   C3   HC     90.000
   4    8   18  Car   C3   HC    179.974
   4    8   19  Car   C3   HC     89.993
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     90.007
   5    9   20   C3   C3   HC     89.998
   5    9   21   C3   C3   HC    179.974
   5    9   22   C3   C3   HC     90.002
  20    9   21   HC   C3   HC     89.992
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.008


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