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METHYL 4-FORMYL-2,5-DIMETHYL-1H-PYRROLE-3 CARBOXYLATE
METHYL 4-FORMYL-2,5-DIMETHYL-1H-PYRROLE-3 CARBOXYLATE
ID: BP-11240
CAS:175205-91-1
Supplier:BroadPharm

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SMILES:c1(c(c([nH]c1C)C)C=O)C(=O)OC	
FORMULA: C9H11NO3
MASS: 181.1885
EXACT MASS: 181.0738932
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2478     0.0000 
   C   3    1.2478     2.0250     0.0000 
   N   4    2.0239     2.0276     1.2570     0.0000 
   C   5    2.0239     1.2570     2.0276     1.2500     0.0000 
   C   6    1.2500     2.2231     2.2231     3.2359     3.2359     0.0000 
   C   7    2.2264     1.2491     3.2358     3.2384     2.2333     2.7154 
   O   8    2.1634     2.6051     3.3402     4.1646     3.8270     1.2471 
   O   9    3.3155     2.1263     4.1221     3.7690     2.5509     3.9532 
   O  10    2.1676     3.3454     2.6053     3.8280     4.1681     1.2543 
   C  11    2.2264     3.2358     1.2491     2.2333     3.2384     2.7154 
   C  12    3.2306     2.2277     3.2374     2.2268     1.2459     4.3957 
   C  13    2.4978     3.7414     2.2890     3.5277     4.2250     2.1625 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.4839     0.0000 
   O   9    1.2493     3.6927     0.0000 
   O  10    3.9650     2.1667     5.1959     0.0000 
   C  11    4.4000     3.9581     5.3533     2.4802     0.0000 
   C  12    2.7197     4.8125     2.4160     5.3929     4.4030     0.0000 
   C  13    4.6438     3.3014     5.7984     1.2435     1.5921     5.4673 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.0934617776
   C   2    0.0631136313
   C   3    0.0653114680
   N   4   -0.2536417710
   C   5    0.0623676773
   C   6    0.3426211010
   C   7    0.2355764784
   O   8   -0.2448473870
   O   9   -0.2830994753
   O  10   -0.4412992170
   C  11    0.0522973785
   C  12    0.0521872570
   C  13    0.2559510812


BOND ANGLES
   2    1    3  Car  Car  Car    108.477
   2    1    6  Car  Car   C2    125.761
   3    1    6  Car  Car   C2    125.761
   1    2    5  Car  Car  Car    107.806
   1    2    7  Car  Car   C2    126.166
   5    2    7  Car  Car   C2    126.027
   1    3    4  Car  Car  Nar    107.806
   1    3   11  Car  Car   C3    126.166
   4    3   11  Nar  Car   C3    126.027
   3    4    5  Car  Nar  Car    107.955
   2    5   12  Car  Car   C3    125.751
   2    5    4  Car  Car  Nar    107.955
   4    5   12  Nar  Car   C3    126.294
   1    6    8  Car   C2   O2    120.077
   1    6   10  Car   C2   O3    119.887
   8    6   10   O2   C2   O3    120.037
   2    7    9  Car   C2   O2    116.659
   6   10   13   C2   O3   C3    119.940


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    6    179.974
   7    2    1    3    179.974
   7    2    1    6      0.026
   4    3    1    2      0.026
   4    3    1    6    179.974
  11    3    1    2    179.974
  11    3    1    6      0.026
   5    4    3    1      0.026
   5    4    3   11    179.974
  12    5    2    1    179.974
  12    5    2    7      0.026
   4    5    2    1      0.026
   4    5    2    7    179.974
   8    6    1    2      0.026
   8    6    1    3    179.974
  10    6    1    2    179.974
  10    6    1    3      0.026
   9    7    2    1    179.974
   9    7    2    5      0.026
  13   10    6    1      0.026
  13   10    6    8    179.974
   3    4    5    2      0.026
   3    4    5   12    179.974