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2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propanenitrile
2-(1-cyano-1-methyl-ethyl)azo-2-methyl-propanenitrile ID: AN-23955
CAS:78-67-1
Supplier:AN PharmaTech Co Ltd

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SMILES:N(=N\C(C)(C)C#N)/C(C)(C)C#N	6547
FORMULA: C8H12N4
MASS: 164.2077
EXACT MASS: 164.1061964
INTERATOMIC DISTANCES

              N   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.0000     0.0000 
   N   3    3.6055     3.0000     0.0000 
   N   4    3.0000     3.6055     6.5575     0.0000 
   C   5    1.0001     1.7321     4.5826     2.0000     0.0000 
   C   6    1.7320     1.0000     2.0000     4.5826     2.6458     0.0000 
   C   7    2.3941     1.4142     2.2361     4.8715     3.1196     1.0000 
   C   8    1.5059     1.4142     2.2361     4.5020     2.5036     1.0000 
   C   9    1.4143     2.3942     4.8716     2.2360     1.0000     3.1196 
   C  10    1.4142     1.5060     4.5020     2.2360     1.0000     2.5036 
   C  11    2.6458     2.0000     1.0000     5.5678     3.6056     1.0001 
   C  12    2.0000     2.6458     5.5678     1.0000     1.0000     3.6055 
   H  13    2.0631     1.0698     2.8043     4.3054     2.6489     1.1766 
   H  14    2.9035     1.9038     2.5738     5.1410     3.5257     1.6200 
   H  15    2.8243     1.9038     1.7042     5.4495     3.6355     1.1766 
   H  16    2.1242     1.9038     1.7042     5.1218     3.1229     1.1766 
   H  17    1.6788     1.9038     2.5738     4.5627     2.6113     1.6200 
   H  18    0.8901     1.0697     2.8044     3.8823     1.8848     1.1766 
   H  19    1.0698     2.0631     4.3054     2.8043     1.1766     2.6488 
   H  20    1.9039     2.9036     5.1411     2.5738     1.6200     3.5257 
   H  21    1.9038     2.8243     5.4495     1.7042     1.1766     3.6354 
   H  22    1.9038     2.1242     5.1218     1.7042     1.1766     3.1229 
   H  23    1.9038     1.6789     4.5628     2.5737     1.6200     2.6113 
   H  24    1.0697     0.8901     3.8823     2.8044     1.1766     1.8847 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.8032     2.6458     0.0000 
   C  10    2.6458     2.7451     2.0000     0.0000 
   C  11    1.4142     1.4143     3.9665     3.5026     0.0000 
   C  12    3.9664     3.5025     1.4142     1.4142     4.5826     0.0000 
   H  13    0.6200     2.0939     3.4276     2.0699     1.9038     3.4317 
   H  14    0.6201     2.6200     4.2898     2.9083     1.9038     4.2931 
   H  15    0.6201     2.0939     4.2366     3.2380     1.0697     4.5229 
   H  16    2.0938     0.6201     3.2380     3.3197     1.0698     4.1222 
   H  17    2.6200     0.6201     2.5121     3.0539     1.9039     3.5803 
   H  18    2.0938     0.6200     2.0699     2.1955     1.9038     2.8831 
   H  19    3.4275     2.0698     0.6201     2.0938     3.4317     1.9038 
   H  20    4.2898     2.9083     0.6201     2.6200     4.2932     1.9038 
   H  21    4.2365     3.2380     0.6200     2.0938     4.5229     1.0697 
   H  22    3.2380     3.3196     2.0939     0.6200     4.1222     1.0698 
   H  23    2.5121     3.0539     2.6200     0.6201     3.5804     1.9038 
   H  24    2.0698     2.1955     2.0939     0.6201     2.8831     1.9038 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2400     0.8769     0.0000 
   H  16    2.3532     2.6924     2.0000     0.0000 
   H  17    2.6924     3.2401     2.6924     0.8769     0.0000 
   H  18    2.0000     2.6923     2.3532     1.2400     0.8769     0.0000 
   H  19    3.1307     3.9606     3.8032     2.6458     1.8960     1.5289 
   H  20    3.9607     4.8073     4.6784     3.4559     2.6458     2.3965 
   H  21    3.8032     4.6783     4.7119     3.8390     3.1297     2.6458 
   H  22    2.6458     3.4558     3.8390     3.9081     3.5792     2.7451 
   H  23    1.8961     2.6458     3.1298     3.5793     3.4477     2.5712 
   H  24    1.5289     2.3964     2.6458     2.7451     2.5712     1.6951 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8769     0.0000 
   H  21    1.2400     0.8769     0.0000 
   H  22    2.3532     2.6924     2.0000     0.0000 
   H  23    2.6924     3.2401     2.6923     0.8768     0.0000 
   H  24    2.0000     2.6924     2.3532     1.2400     0.8769     0.0000 




ATOMIC CHARGES
   N   1   -0.1697316640
   N   2   -0.1697316640
   N   3   -0.1939851952
   N   4   -0.1939851952
   C   5    0.1617332030
   C   6    0.1617332030
   C   7   -0.0250333510
   C   8   -0.0250333510
   C   9   -0.0250333510
   C  10   -0.0250333510
   C  11    0.0939577563
   C  12    0.0939577563
   H  13    0.0263487670
   H  14    0.0263487670
   H  15    0.0263487670
   H  16    0.0263487670
   H  17    0.0263487670
   H  18    0.0263487670
   H  19    0.0263487670
   H  20    0.0263487670
   H  21    0.0263487670
   H  22    0.0263487670
   H  23    0.0263487670
   H  24    0.0263487670


BOND ANGLES
   2    1    5   N2   N2   C3    120.001
   1    2    6   N2   N2   C3    119.999
   1    5    9   N2   C3   C3     90.003
   1    5   10   N2   C3   C3     89.997
   1    5   12   N2   C3   C1    179.974
   9    5   10   C3   C3   C3    179.974
   9    5   12   C3   C3   C1     90.000
  10    5   12   C3   C3   C1     90.000
   2    6    7   N2   C3   C3     90.000
   2    6    8   N2   C3   C3     90.000
   2    6   11   N2   C3   C1    179.974
   7    6    8   C3   C3   C3    179.974
   7    6   11   C3   C3   C1     89.997
   8    6   11   C3   C3   C1     90.003
   6    7   13   C3   C3   HC     90.001
   6    7   14   C3   C3   HC    179.974
   6    7   15   C3   C3   HC     90.004
  13    7   14   HC   C3   HC     89.995
  13    7   15   HC   C3   HC    179.974
  14    7   15   HC   C3   HC     90.000
   6    8   16   C3   C3   HC     89.996
   6    8   17   C3   C3   HC    179.974
   6    8   18   C3   C3   HC     89.999
  16    8   17   HC   C3   HC     90.000
  16    8   18   HC   C3   HC    179.974
  17    8   18   HC   C3   HC     90.005
   5    9   19   C3   C3   HC     89.996
   5    9   20   C3   C3   HC    179.974
   5    9   21   C3   C3   HC     89.999
  19    9   20   HC   C3   HC     90.000
  19    9   21   HC   C3   HC    179.974
  20    9   21   HC   C3   HC     90.005
   5   10   22   C3   C3   HC     90.001
   5   10   23   C3   C3   HC    179.974
   5   10   24   C3   C3   HC     90.004
  22   10   23   HC   C3   HC     89.995
  22   10   24   HC   C3   HC    179.974
  23   10   24   HC   C3   HC     90.000
   3   11    6   N1   C1   C3    179.974
   4   12    5   N1   C1   C3    179.974


TORSION ANGLES
   5    1    2    6    179.974
   2    1    5    9    179.974
   2    1    5   10      0.026
   2    1    5   12      0.026
   1    2    6    7    179.974
   1    2    6    8      0.026
   1    2    6   11    179.974
   1    5    9   19      0.026
   1    5    9   20      0.026
   1    5    9   21    179.974
  10    5    9   19    179.974
  10    5    9   20    179.974
  10    5    9   21      0.026
  12    5    9   19    179.974
  12    5    9   20    179.974
  12    5    9   21      0.026
   1    5   10   22    179.974
   1    5   10   23    179.974
   1    5   10   24      0.026
   9    5   10   22      0.026
   9    5   10   23      0.026
   9    5   10   24    179.974
  12    5   10   22      0.026
  12    5   10   23      0.026
  12    5   10   24    179.974
   1    5   12    4    180.000
   9    5   12    4    180.000
  10    5   12    4    180.000
   2    6    7   13      0.026
   2    6    7   14      0.026
   2    6    7   15    179.974
   8    6    7   13    179.974
   8    6    7   14    179.974
   8    6    7   15      0.026
  11    6    7   13    179.974
  11    6    7   14    179.974
  11    6    7   15      0.026
   2    6    8   16    179.974
   2    6    8   17    179.974
   2    6    8   18      0.026
   7    6    8   16      0.026
   7    6    8   17      0.026
   7    6    8   18    179.974
  11    6    8   16      0.026
  11    6    8   17      0.026
  11    6    8   18    179.974
   2    6   11    3    179.974
   7    6   11    3    179.974
   8    6   11    3      0.026