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5-(benzyloxy)pyrimidine-2-carbonitrile
5-(benzyloxy)pyrimidine-2-carbonitrile ID: B187232
CAS:166672-22-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ncc(OCc2ccccc2)cn1)C#N	
FORMULA: C12H9N3O
MASS: 211.2194
EXACT MASS: 211.0745619
INTERATOMIC DISTANCES

              C   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2833     0.0000 
   N   3    0.7442     1.9662     0.0000 
   N   4    0.7458     1.4864     1.2848     0.0000 
   C   5    0.7396     0.7447     1.2876     1.2894     0.0000 
   C   6    1.4900     2.6791     1.2822     1.2875     2.2296     0.0000 
   O   7    2.2275     3.3998     1.9560     1.9612     2.9671     0.7375 
   C   8    1.2956     2.2368     1.4833     0.7504     1.9736     0.7375 
   C   9    1.2876     2.5709     0.7396     1.4817     1.9636     0.7375 
   C  10    2.6740     3.9232     2.2162     2.5667     3.3960     1.2792 
   C  11    3.4038     4.6354     2.9629     3.2348     4.1319     1.9612 
   C  12    3.7196     4.8727     3.4019     3.4052     4.4593     2.2296 
   C  13    3.9281     5.1938     3.3946     3.8542     4.6325     2.5667 
   C  14    4.4608     5.6086     4.1316     4.1358     5.2004     2.9708 
   C  15    4.6405     5.8941     4.1304     4.5167     5.3543     3.2353 
   C  16    4.8750     6.0809     4.4530     4.6395     5.6086     3.4038 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.2750     0.0000 
   C   9    1.2786     1.2786     0.0000 
   C  10    0.7411     1.9522     1.4766     0.0000 
   C  11    1.2875     2.5625     2.2233     0.7468     0.0000 
   C  12    1.4921     2.6712     2.6785     1.2972     0.7500     0.0000 
   C  13    1.9630     3.2246     2.6729     1.2875     0.7391     1.2879 
   C  14    2.2333     3.3960     3.4023     1.9736     1.2915     0.7411 
   C  15    2.5750     3.8500     3.4024     1.9709     1.2875     1.4859 
   C  16    2.6832     3.9232     3.7134     2.2368     1.4900     1.2875 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.4875     0.0000 
   C  15    0.7468     1.2864     0.0000 
   C  16    1.2900     0.7447     0.7417     0.0000 



ATOMIC CHARGES
   C   1    0.2333202743
   N   2   -0.1876249304
   N   3   -0.2130718694
   N   4   -0.2130718694
   C   5    0.1399451898
   C   6    0.1772602841
   O   7   -0.4674905371
   C   8    0.1396232982
   C   9    0.1396232982
   C  10    0.2321352974
   C  11    0.0211628986
   C  12   -0.0006896166
   C  13   -0.0006896166
   C  14   -0.0002074836
   C  15   -0.0002074836
   C  16   -0.0000171340


BOND ANGLES
   3    1    4  Nar  Car  Nar    119.148
   3    1    5  Nar  Car   C1    120.386
   4    1    5  Nar  Car   C1    120.466
   1    3    9  Car  Nar  Car    120.386
   1    4    8  Car  Nar  Car    119.982
   1    5    2  Car   C1   N1    119.671
   7    6    8   O3  Car  Car    119.631
   8    6    9  Car  Car  Car    120.184
   7    6    9   O3  Car  Car    120.184
   6    7   10  Car   O3   C3    119.795
   4    8    6  Nar  Car  Car    119.834
   3    9    6  Nar  Car  Car    120.466
   7   10   11   O3   C3  Car    119.836
  10   11   12   C3  Car  Car    120.143
  10   11   13   C3  Car  Car    120.111
  12   11   13  Car  Car  Car    119.746
  11   12   14  Car  Car  Car    120.021
  11   13   15  Car  Car  Car    120.111
  12   14   16  Car  Car  Car    120.116
  13   15   16  Car  Car  Car    120.143
  14   16   15  Car  Car  Car    119.863


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