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5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ID: API-24143
CAS:253870-02-9
Supplier:APIchem

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SMILES:OC(=O)c1c(c([nH]c1C)C=O)C	ChemMol.com
FORMULA: C8H9NO3
MASS: 167.1620
EXACT MASS: 167.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    4.7650     5.0064     0.0000 
   N   4    3.3317     3.0608     2.0886     0.0000 
   C   5    2.0886     2.6767     2.6767     1.6180     0.0000 
   C   6    1.7321     1.7320     3.3318     1.6180     1.0000     0.0000 
   C   7    2.6767     2.0885     3.0608     1.0000     1.6180     0.9999 
   C   8    3.0608     3.3317     1.7321     1.0000     0.9999     1.6180 
   C   9    1.9908     3.1718     3.1719     2.5877     1.0001     1.7821 
   C  10    3.1718     1.9907     3.8543     1.7820     2.5876     1.7820 
   C  11    1.0000     1.0000     4.3155     2.5877     1.7821     1.0001 
   C  12    3.8542     4.3155     1.0000     1.7820     1.7820     2.5876 
   H  13    3.9407     3.5404     1.9696     0.6200     2.2159     2.2159 
   H  14    2.6054     3.6809     2.7094     2.5417     1.1766     2.1362 
   H  15    2.1726     3.5861     3.5861     3.1981     1.6200     2.3513 
   H  16    1.3811     2.7094     3.6809     2.7749     1.1767     1.5990 
   H  17    2.7095     1.3811     4.2216     2.1362     2.5417     1.5990 
   H  18    3.5861     2.1726     4.3888     2.3513     3.1981     2.3513 
   H  19    3.6809     2.6054     3.5578     1.5990     2.7749     2.1361 
   H  20    3.8748     4.5736     1.4158     2.3266     1.9172     2.8491 
   H  21    0.6201     1.8397     5.3846     3.9055     2.7084     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    2.5876     1.7820     0.0000 
   C  10    1.0000     2.5876     3.5202     0.0000 
   C  11    1.7820     2.5876     2.1756     2.1756     0.0000 
   C  12    2.5876     1.0000     2.1756     3.5202     3.5202     0.0000 
   H  13    1.4537     1.4537     3.1610     1.9763     3.1610     1.9763 
   H  14    2.7749     1.5990     0.6201     3.7583     2.7019     1.7131 
   H  15    3.1981     2.3513     0.6199     4.1142     2.5890     2.5890 
   H  16    2.5417     2.1362     0.6200     3.3804     1.7132     2.7018 
   H  17    1.1766     2.7749     3.3805     0.6200     1.7133     3.7583 
   H  18    1.6200     3.1981     4.1143     0.6200     2.5890     4.1143 
   H  19    1.1766     2.5417     3.7583     0.6200     2.7019     3.3804 
   H  20    3.0316     1.4158     2.0051     4.0025     3.6991     0.6199 
   H  21    3.1840     3.6771     2.5600     3.5567     1.4157     4.4734 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.0502     0.0000 
   H  15    3.7611     0.8768     0.0000 
   H  16    3.3835     1.2400     0.8768     0.0000 
   H  17    2.4545     3.7125     3.9384     3.1370     0.0000 
   H  18    2.4538     4.3717     4.6994     3.9384     0.8767     0.0000 
   H  19    1.5987     3.9034     4.3717     3.7125     1.2400     0.8768 
   H  20    2.5802     1.4361     2.2887     2.5975     4.1762     4.6106 
   H  21    4.5060     3.1796     2.6595     1.9407     3.0331     3.9003 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    3.9202     0.0000 
   H  21    4.1073     4.4822     0.0000 



ATOMIC CHARGES
   O   1   -0.4770787427
   O   2   -0.2450570266
   O   3   -0.2941489506
   N   4   -0.3552373362
   C   5   -0.0084101140
   C   6    0.0825725896
   C   7    0.0276966681
   C   8    0.0828807759
   C   9   -0.0368236579
   C  10   -0.0236406388
   C  11    0.3387938129
   C  12    0.1665380785
   H  13    0.1656833033
   H  14    0.0278400241
   H  15    0.0278400241
   H  16    0.0278400241
   H  17    0.0292011369
   H  18    0.0292011369
   H  19    0.0292011369
   H  20    0.1096987809
   H  21    0.2954089744


BOND ANGLES
  11    1   21   C2   O3   HO    119.991
   7    4    8  Car  Nar  Car    107.997
   7    4   13  Car  Nar   HC    126.001
   8    4   13  Car  Nar   HC    126.001
   6    5    8  Car  Car  Car    108.000
   6    5    9  Car  Car   C3    125.998
   8    5    9  Car  Car   C3    126.002
   5    6    7  Car  Car  Car    108.000
   5    6   11  Car  Car   C2    125.998
   7    6   11  Car  Car   C2    126.002
   4    7    6  Nar  Car  Car    108.001
   4    7   10  Nar  Car   C3    126.000
   6    7   10  Car  Car   C3    125.998
   4    8    5  Nar  Car  Car    108.001
   4    8   12  Nar  Car   C2    126.000
   5    8   12  Car  Car   C2    125.998
   5    9   14  Car   C3   HC     89.993
   5    9   15  Car   C3   HC    179.974
   5    9   16  Car   C3   HC     90.000
  14    9   15   HC   C3   HC     90.002
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.005
   7   10   17  Car   C3   HC     90.004
   7   10   18  Car   C3   HC    179.974
   7   10   19  Car   C3   HC     89.999
  17   10   18   HC   C3   HC     90.000
  17   10   19   HC   C3   HC    179.974
  18   10   19   HC   C3   HC     89.997
   1   11    2   O3   C2   O2    120.009
   1   11    6   O3   C2  Car    119.998
   2   11    6   O2   C2  Car    119.994
   3   12    8   O2   C2  Car    119.997
   3   12   20   O2   C2   HC    120.000
   8   12   20  Car   C2   HC    120.003


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