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6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile
6-methyl-2-oxo-5-(4-pyridyl)-1H-pyridine-3-carbonitrile ID: AN-11687
CAS:78415-72-2
Supplier:AN PharmaTech Co Ltd

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SMILES:O=c1[nH]c(c(c2ccncc2)cc1C#N)C	4197
FORMULA: C12H9N3O
MASS: 211.2194
EXACT MASS: 211.0745619
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    6.0000     4.5826     0.0000 
   N   4    2.6457     3.6056     6.0828     0.0000 
   C   5    3.0000     1.7320     3.0000     3.6055     0.0000 
   C   6    2.6458     1.0000     3.6056     4.0000     1.0000     0.0000 
   C   7    4.0001     2.6458     2.0000     4.3590     1.0001     1.7321 
   C   8    2.6458     2.0000     3.6055     2.6458     1.0000     1.7320 
   C   9    1.7321     1.7320     4.5826     2.0000     1.7320     2.0000 
   C  10    3.4642     1.7321     3.4641     5.0001     1.7321     1.0001 
   C  11    1.0001     1.0000     5.0000     2.6458     2.0000     1.7320 
   C  12    4.5826     3.0000     1.7320     5.2915     1.7321     2.0000 
   C  13    4.5827     3.4641     1.7320     4.3590     1.7321     2.6458 
   C  14    5.5678     4.0000     1.0000     6.0828     2.6458     3.0000 
   C  15    5.5678     4.3589     1.0000     5.2915     2.6458     3.4641 
   C  16    2.0000     2.6458     5.2915     1.0000     2.6458     3.0000 
   H  17    3.1408     2.6200     3.4849     2.6009     1.4158     2.2901 
   H  18    1.8397     0.6200     5.0104     4.0601     2.2901     1.4158 
   H  19    3.8122     2.1115     2.8441     5.0384     1.5201     1.1767 
   H  20    4.0131     2.2901     3.5191     5.6200     2.2901     1.6200 
   H  21    3.1996     1.5201     4.0840     5.0383     2.1114     1.1766 
   H  22    4.4187     2.7431     2.2901     5.4429     1.8397     1.7733 
   H  23    4.4187     3.5191     2.2901     3.8787     1.8397     2.8292 
   H  24    5.9770     4.3433     1.4158     6.6486     3.1408     3.3533 
   H  25    5.9770     4.8708     1.4158     5.4429     3.1408     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.6458     1.0000     0.0000 
   C  10    2.0000     2.6458     3.0000     0.0000 
   C  11    3.0000     1.7320     1.0000     2.6458     0.0000 
   C  12    1.0000     2.6458     3.4641     1.7320     3.6055     0.0000 
   C  13    1.0000     2.0000     3.0000     3.0000     3.6056     1.7320 
   C  14    1.7320     3.4641     4.3589     2.6457     4.5826     1.0000 
   C  15    1.7320     3.0000     4.0000     3.6055     4.5826     2.0000 
   C  16    3.4642     1.7321     1.0001     4.0001     1.7321     4.3590 
   H  17    1.8397     0.6200     1.4158     3.1408     2.2901     2.8292 
   H  18    3.1408     2.6200     2.2901     1.8397     1.4158     3.3533 
   H  19    1.4956     2.5121     3.0634     0.6200     2.9083     1.1121 
   H  20    2.3716     3.2380     3.6200     0.6200     3.2380     1.8397 
   H  21    2.5558     2.9083     3.0634     0.6200     2.5121     2.3520 
   H  22    1.4158     2.8292     3.5191     1.2346     3.4849     0.6200 
   H  23    1.4158     1.7732     2.7430     3.3533     3.4849     2.2901 
   H  24    2.2900     4.0130     4.8707     2.8291     5.0104     1.4157 
   H  25    2.2901     3.3533     4.3433     4.2100     5.0104     2.6200 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    3.6056     5.1962     4.5826     0.0000 
   H  17    1.7733     3.5191     2.7431     1.8397     0.0000 
   H  18    4.0131     4.3433     4.8708     3.1408     3.2400     0.0000 
   H  19    2.4825     2.0403     3.0148     4.0479     2.9171     2.3470 
   H  20    3.3533     2.6008     3.8242     4.6201     3.7058     2.2901 
   H  21    3.5505     3.2566     4.2047     4.0478     3.4624     1.4245 
   H  22    2.2901     1.4158     2.6200     4.4727     3.1269     3.0000 
   H  23    0.6201     2.6200     1.4158     3.2070     1.3800     4.1077 
   H  24    2.6199     0.6200     2.2900     5.7415     4.1077     4.6200 
   H  25    1.4158     2.2901     0.6200     4.8213     3.0000     5.4053 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    0.6533     1.2347     1.8414     0.0000 
   H  23    2.8996     3.7759     3.8536     2.8059     0.0000 
   H  24    2.2731     2.6457     3.4073     1.6199     3.2400     0.0000 
   H  25    3.6260     4.4422     4.8031     3.2400     1.6200     2.8059 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.2665017896
   N   2   -0.3248882851
   N   3   -0.2632214324
   N   4   -0.1906952392
   C   5    0.0025679668
   C   6    0.0237351630
   C   7   -0.0133502507
   C   8   -0.0297178624
   C   9    0.1164769763
   C  10   -0.0237758271
   C  11    0.2664088305
   C  12   -0.0358187400
   C  13   -0.0358187400
   C  14    0.0281269223
   C  15    0.0281269223
   C  16    0.1046074562
   H  17    0.0638642741
   H  18    0.1686279675
   H  19    0.0291994446
   H  20    0.0291994446
   H  21    0.0291994446
   H  22    0.0638719441
   H  23    0.0638719441
   H  24    0.0829517326
   H  25    0.0829517326


BOND ANGLES
   6    2   11  Car  Nar  Car    119.999
   6    2   18  Car  Nar   HC    120.001
  11    2   18  Car  Nar   HC    120.001
  14    3   15  Car  Nar  Car    120.001
   6    5    7  Car  Car  Car    119.998
   6    5    8  Car  Car  Car    120.001
   7    5    8  Car  Car  Car    120.001
   2    6    5  Nar  Car  Car    120.001
   2    6   10  Nar  Car   C3    120.001
   5    6   10  Car  Car   C3    119.998
   5    7   12  Car  Car  Car    120.001
   5    7   13  Car  Car  Car    119.998
  12    7   13  Car  Car  Car    120.001
   5    8    9  Car  Car  Car    119.999
   5    8   17  Car  Car   HC    120.001
   9    8   17  Car  Car   HC    120.001
   8    9   11  Car  Car  Car    120.001
   8    9   16  Car  Car   C1    120.001
  11    9   16  Car  Car   C1    119.998
   6   10   19  Car   C3   HC     90.004
   6   10   20  Car   C3   HC    179.974
   6   10   21  Car   C3   HC     89.996
  19   10   20   HC   C3   HC     90.000
  19   10   21   HC   C3   HC    179.974
  20   10   21   HC   C3   HC     90.000
   1   11    2   O2  Car  Nar    120.001
   1   11    9   O2  Car  Car    119.998
   2   11    9  Nar  Car  Car    120.001
   7   12   14  Car  Car  Car    119.999
   7   12   22  Car  Car   HC    120.001
  14   12   22  Car  Car   HC    120.001
   7   13   15  Car  Car  Car    120.001
   7   13   23  Car  Car   HC    119.997
  15   13   23  Car  Car   HC    120.002
   3   14   12  Nar  Car  Car    120.001
   3   14   24  Nar  Car   HC    120.002
  12   14   24  Car  Car   HC    119.998
   3   15   13  Nar  Car  Car    119.999
   3   15   25  Nar  Car   HC    120.001
  13   15   25  Car  Car   HC    120.001
   4   16    9   N1   C1  Car    179.974


TORSION ANGLES
  11    2    6    5      0.026
  11    2    6   10    179.974
  18    2    6    5    179.974
  18    2    6   10      0.026
   6    2   11    1    179.974
   6    2   11    9      0.026
  18    2   11    1      0.026
  18    2   11    9    179.974
  15    3   14   12      0.026
  15    3   14   24    179.974
  14    3   15   13      0.026
  14    3   15   25    179.974
   7    5    6    2    179.974
   7    5    6   10      0.026
   8    5    6    2      0.026
   8    5    6   10    179.974
   6    5    7   12      0.026
   6    5    7   13    179.974
   8    5    7   12    179.974
   8    5    7   13      0.026
   6    5    8    9      0.026
   6    5    8   17    179.974
   7    5    8    9    179.974
   7    5    8   17      0.026
   2    6   10   19    179.974
   2    6   10   20      0.026
   2    6   10   21      0.026
   5    6   10   19      0.026
   5    6   10   20    179.974
   5    6   10   21    179.974
   5    7   12   14    179.974
   5    7   12   22      0.026
  13    7   12   14      0.026
  13    7   12   22    179.974
   5    7   13   15    179.974
   5    7   13   23      0.026
  12    7   13   15      0.026
  12    7   13   23    179.974
   5    8    9   11      0.026
   5    8    9   16    179.974
  17    8    9   11    179.974
  17    8    9   16      0.026
   8    9   11    1    179.974
   8    9   11    2      0.026
  16    9   11    1      0.026
  16    9   11    2    179.974
   8    9   16    4      0.026
  11    9   16    4    179.974
   7   12   14    3      0.026
   7   12   14   24    179.974
  22   12   14    3    179.974
  22   12   14   24      0.026
   7   13   15    3      0.026
   7   13   15   25    179.974
  23   13   15    3    179.974
  23   13   15   25      0.026