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3-oxo-3-(6'-methoxylcarbonylpyridin-2-yl)propanenitrile
3-oxo-3-(6'-methoxylcarbonylpyridin-2-yl)propanenitrile
ID: BP-11748
Supplier:BroadPharm

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SMILES:n1c(C(=O)OC)cccc1C(=O)CC#N	
FORMULA: C10H8N2O3
MASS: 204.1821
EXACT MASS: 204.0534921
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1654     1.2507     0.0000 
   N   4    5.0000     6.2500     6.9598     0.0000 
   C   5    1.2508     2.1655     3.3083     4.5071     0.0000 
   C   6    3.7500     5.0000     5.7284     1.2500     3.3075     0.0000 
   C   7    2.1655     3.3075     4.3309     3.3075     1.2500     2.1655 
   O   8    2.5013     2.1666     1.2507     6.6149     3.7521     5.4492 
   O   9    3.3083     4.3309     5.4501     3.3083     2.1654     2.5014 
   C  10    2.5000     3.7500     4.5071     2.5000     2.1655     1.2500 
   O  11    3.3074     2.1654     1.2500     8.1969     4.3309     6.9598 
   C  12    2.1655     1.2508     2.1667     6.9598     2.5000     5.7284 
   C  13    2.1667     2.5014     3.7521     5.4493     1.2507     4.3309 
   C  14    2.5014     2.1667     3.3096     6.6149     2.1654     5.4493 
   C  15    3.7500     2.5000     2.1654     8.7500     4.5071     7.5000 

              C   7      O   8      O   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.5087     0.0000 
   O   9    1.2507     5.7306     0.0000 
   C  10    1.2508     4.3309     2.1667     0.0000 
   O  11    5.4493     2.1654     6.4964     5.7284     0.0000 
   C  12    3.7500     3.3096     4.5071     4.5071     2.5014     0.0000 
   C  13    2.1654     4.5100     2.5000     3.3083     4.5087     2.1654 
   C  14    3.3074     4.3333     3.7500     4.3309     3.7521     1.2507 
   C  15    5.7284     3.3082     6.6149     6.2500     1.2507     2.1655 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.2500     0.0000 
   C  15    4.3309     3.3083     0.0000 



ATOMIC CHARGES
   N   1   -0.2358969845
   C   2    0.1567108217
   C   3    0.3592489122
   N   4   -0.1954022174
   C   5    0.1171514261
   C   6    0.0815785583
   C   7    0.2057215606
   O   8   -0.2431849833
   O   9   -0.2885896238
   C  10    0.1757018184
   O  11   -0.4402886235
   C  12    0.0257499381
   C  13    0.0220997765
   C  14    0.0033983211
   C  15    0.2560012994


BOND ANGLES
   2    1    5  Car  Nar  Car    119.980
   1    2    3  Nar  Car   C2    119.982
   1    2   12  Nar  Car  Car    119.980
   3    2   12   C2  Car  Car    120.037
   2    3    8  Car   C2   O2    120.035
   2    3   11  Car   C2   O3    119.982
   8    3   11   O2   C2   O3    119.982
   1    5    7  Nar  Car   C2    119.980
   1    5   13  Nar  Car  Car    120.037
   7    5   13   C2  Car  Car    119.982
   4    6   10   N1   C1   C3    179.974
   5    7    9  Car   C2   O2    119.982
   5    7   10  Car   C2   C3    119.980
   9    7   10   O2   C2   C3    120.037
   6   10    7   C1   C3   C2    119.980
   3   11   15   C2   O3   C3    119.982
   2   12   14  Car  Car  Car    120.037
   5   13   14  Car  Car  Car    119.982
  12   14   13  Car  Car  Car    119.982


TORSION ANGLES
   3    2    1    5    179.974
  12    2    1    5      0.026
   8    3    2    1      0.026
   8    3    2   12    179.974
  11    3    2    1    179.974
  11    3    2   12      0.026
   7    5    1    2    179.974
  13    5    1    2      0.026
   4    6   10    7    180.000
   9    7    5    1    179.974
   9    7    5   13      0.026
  10    7    5    1      0.026
  10    7    5   13    179.974
   6   10    7    5    179.974
   6   10    7    9      0.026
  15   11    3    2      0.026
  15   11    3    8    179.974
  14   12    2    1      0.026
  14   12    2    3    179.974
  14   13    5    1      0.026
  14   13    5    7    179.974
  12   14   13    5      0.026
   2   12   14   13      0.026