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Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
Ethyl 4-(4-cyanophenyl)-2,4-dioxobutanoate
ID: BP-11834
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)C(=O)CC(=O)C(=O)OCC)C#N	
FORMULA: C13H11NO4
MASS: 245.2307
EXACT MASS: 245.0688078
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0393     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.6000     1.0393     1.2001     1.0393     0.6000     0.0000 
   C   7    1.5875     1.8001     1.5876     1.0394     0.6001     1.0393 
   C   8    2.0785     2.1634     1.8001     1.2001     1.0393     1.5875 
   C   9    2.6154     2.7496     2.4001     1.8001     1.5875     2.0785 
   C  10    3.1177     3.1749     2.7496     2.1634     2.0785     2.6154 
   O  11    3.6497     3.7470     3.3407     2.7496     2.6154     3.1177 
   C  12    4.1569     4.2000     3.7470     3.1749     3.1177     3.6497 
   C  13    4.6861     4.7623     4.3267     3.7470     3.6497     4.1569 
   O  14    3.1745     3.1177     2.6156     2.0785     2.1628     2.7489 
   O  15    2.7489     2.9990     2.7483     2.1620     1.7990     2.1628 
   O  16    1.7744     2.1257     2.0297     1.5334     0.9907     1.1748 
   C  17    1.1076     0.5984     0.9502     1.5219     1.7846     1.6248 
   N  18    1.1887     0.5989     0.4588     1.0566     1.4734     1.5229 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.5874     1.0392     0.6000     0.0000 
   O  11    2.0784     1.5874     1.0392     0.6000     0.0000 
   C  12    2.6153     2.0784     1.5874     1.0392     0.6000     0.0000 
   C  13    3.1176     2.6153     2.0784     1.5874     1.0392     0.6000 
   O  14    1.7990     1.1990     1.0375     0.5980     1.0375     1.1990 
   O  15    1.1989     1.0374     0.5979     1.0374     1.1989     1.7989 
   O  16    0.5414     0.9872     1.1688     1.7685     2.1446     2.7277 
   C  17    2.3829     2.7024     3.2979     3.6853     4.2702     4.6924 
   N  18    2.0389     2.2559     2.8557     3.1885     3.7832     4.1718 

              C  13      O  14      O  15      O  16      C  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.7990     0.0000 
   O  15    2.1627     1.5836     0.0000 
   O  16    3.1610     2.1193     1.0374     0.0000 
   C  17    5.2680     3.5657     3.5801     2.7236     0.0000 
   N  18    4.7571     3.0191     3.2063     2.4618     0.5979     0.0000 




ATOMIC CHARGES
   C   1    0.0103672949
   C   2    0.0684500833
   C   3    0.0103672949
   C   4    0.0035414922
   C   5    0.0351964695
   C   6    0.0035414922
   C   7    0.1810401988
   C   8    0.1450002001
   C   9    0.2556477666
   C  10    0.3769125205
   O  11   -0.4434512239
   C  12    0.2089875561
   C  13    0.0512832842
   O  14   -0.2416380428
   O  15   -0.2839658989
   O  16   -0.2908630386
   C  17    0.1004132101
   N  18   -0.1908306591


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   17  Car  Car   C1    135.081
   3    2   17  Car  Car   C1    104.918
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C2    119.996
   6    5    7  Car  Car   C2    120.003
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C2   C3    120.003
   5    7   16  Car   C2   O2    120.345
   8    7   16   C3   C2   O2    119.651
   7    8    9   C2   C3   C2    119.999
   8    9   10   C3   C2   C2    119.999
   8    9   15   C3   C2   O2    120.001
  10    9   15   C2   C2   O2    120.001
   9   10   11   C2   C2   O3    119.999
   9   10   14   C2   C2   O2    120.001
  11   10   14   O3   C2   O2    120.001
  10   11   12   C2   O3   C3    119.999
  11   12   13   O3   C3   C3    119.999
   2   17   18  Car   C1   N1     60.087


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