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4,4'-Azobis(4-Cyano Valeric Acid)
4,4'-Azobis(4-Cyano Valeric Acid) ID: API-9314
CAS:2638-94-0
Supplier:APIchem

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SMILES:OC(=O)CCC(/N=N/C(CCC(=O)O)(C)C#N)(C)C#N	ChemMol.com
FORMULA: C12H16N4O4
MASS: 280.2798
EXACT MASS: 280.1171550
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    9.5394     0.0000 
   O   3    1.7320     8.8882     0.0000 
   O   4    8.8881     1.7321     8.5440     0.0000 
   N   5    4.3589     5.1962     4.0000     4.5826     0.0000 
   N   6    5.1961     4.3590     4.5826     4.0000     1.0000     0.0000 
   N   7    3.0119     7.1689     3.6055     6.2019     2.2360     3.2348 
   N   8    7.1689     3.0119     6.2020     3.6055     3.2348     2.2361 
   C   9    6.0828     3.4641     5.5678     2.9999     1.7321     1.0001 
   C  10    3.4641     6.0828     3.0000     5.5677     1.0000     1.7320 
   C  11    2.6458     7.0000     2.0000     6.5574     2.0000     2.6457 
   C  12    7.0000     2.6458     6.5575     2.0000     2.6458     2.0000 
   C  13    1.7320     7.8103     1.7320     7.2111     2.6458     3.4641 
   C  14    7.8102     1.7321     7.2111     1.7320     3.4641     2.6458 
   C  15    4.0576     5.7275     3.1623     5.5016     1.4142     1.5059 
   C  16    5.7275     4.0576     5.5017     3.1622     1.5060     1.4142 
   C  17    6.5724     3.0880     5.8080     3.1622     2.3942     1.4143 
   C  18    3.0880     6.5724     3.1623     5.8079     1.4142     2.3941 
   C  19    8.7177     1.0001     8.1853     1.0000     4.3589     3.6055 
   C  20    1.0000     8.7178     1.0000     8.1853     3.6055     4.3589 
   H  21    2.4059     7.4738     1.4331     7.1128     2.5913     3.1512 
   H  22    3.1512     6.6942     2.1943     6.3974     1.9884     2.4059 
   H  23    7.4737     2.4060     7.1128     1.4331     3.1512     2.5913 
   H  24    6.6942     3.1512     6.3975     2.1942     2.4060     1.9885 
   H  25    7.3957     2.1829     6.7054     2.3450     3.1022     2.1997 
   H  26    8.1927     1.4156     7.4837     2.0295     3.8917     2.9967 
   H  27    2.1829     7.3957     2.3451     6.7053     2.1996     3.1021 
   H  28    1.4155     8.1928     2.0295     7.4837     2.9967     3.8917 
   H  29    6.3252     3.6234     6.1215     2.5815     2.1242     1.9038 
   H  30    5.5863     4.4985     5.5515     3.4094     1.6789     1.9038 
   H  31    5.1350     4.5353     4.8818     3.7556     0.8901     1.0697 
   H  32    3.6234     6.3252     2.5816     6.1214     1.9037     2.1241 
   H  33    4.4985     5.5863     3.4095     5.5514     1.9038     1.6788 
   H  34    4.5352     5.1351     3.7556     4.8818     1.0697     0.8901 
   H  35    0.6201    10.0958     1.8397     9.4829     4.9340     5.7415 
   H  36   10.0957     0.6200     9.4829     1.8397     5.7415     4.9340 

              N   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    5.4706     0.0000 
   C   9    3.8032     2.0000     0.0000 
   C  10    2.0000     3.8032     2.6458     0.0000 
   C  11    2.2360     4.5237     3.6055     1.0000     0.0000 
   C  12    4.5237     2.2360     1.0000     3.6055     4.5826     0.0000 
   C  13    1.8804     5.4707     4.3590     1.7321     1.0001     5.2915 
   C  14    5.4706     1.8803     1.7320     4.3589     5.2915     1.0000 
   C  15    2.9999     3.1196     2.5036     1.0000     1.4142     3.5025 
   C  16    3.1196     2.9999     1.0000     2.5036     3.5025     1.4142 
   C  17    4.6039     1.0000     1.0000     3.1196     3.9664     1.4142 
   C  18    1.0000     4.6039     3.1196     1.0000     1.4142     3.9664 
   C  19    6.2392     2.7451     2.6457     5.2915     6.2449     1.7320 
   C  20    2.7451     6.2393     5.2915     2.6458     1.7321     6.2450 
   H  21    2.7199     4.8695     4.1347     1.5968     0.6201     5.1246 
   H  22    2.7589     4.0737     3.4020     1.0813     0.6200     4.3998 
   H  23    4.8694     2.7199     1.5967     4.1346     5.1245     0.6200 
   H  24    4.0737     2.7589     1.0813     3.4020     4.3998     0.6200 
   H  25    5.2186     1.3006     1.4155     3.9317     4.8263     1.0812 
   H  26    5.9775     1.6907     2.1828     4.7287     5.6192     1.5967 
   H  27    1.3006     5.2186     3.9317     1.4155     1.0812     4.8263 
   H  28    1.6907     5.9776     4.7288     2.1829     1.5968     5.6193 
   H  29    3.6354     3.0633     1.1766     3.1229     4.1221     1.0698 
   H  30    2.7933     3.6200     1.6200     2.6113     3.5803     1.9038 
   H  31    2.6488     3.0634     1.1766     1.8847     2.8830     1.9038 
   H  32    3.0633     3.6354     3.1229     1.1766     1.0698     4.1221 
   H  33    3.6200     2.7933     2.6113     1.6200     1.9038     3.5803 
   H  34    3.0633     2.6489     1.8848     1.1766     1.9037     2.8831 
   H  35    3.6299     7.6549     6.6487     4.0131     3.1409     7.5793 
   H  36    7.6548     3.6298     4.0130     6.6486     7.5792     3.1408 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.0828     0.0000 
   C  15    2.3942     4.0664     0.0000 
   C  16    4.0665     2.3941     2.7451     0.0000 
   C  17    4.8440     1.5059     2.6458     2.0000     0.0000 
   C  18    1.5060     4.8439     2.0000     2.6458     3.8032     0.0000 
   C  19    7.0000     1.0000     5.0532     3.1195     2.5035     5.6977 
   C  20    1.0000     7.0000     3.1196     5.0533     5.6978     2.5036 
   H  21    1.0813     5.7859     1.7680     4.0973     4.4050     1.9935 
   H  22    1.5968     5.0192     0.9736     3.4731     3.6172     1.8413 
   H  23    5.7859     1.0813     4.0972     1.7679     1.9934     4.4049 
   H  24    5.0193     1.5967     3.4731     0.9736     1.8413     3.6172 
   H  25    5.6638     0.6199     3.5454     2.2715     0.9207     4.5107 
   H  26    6.4607     0.6199     4.3215     2.9525     1.6767     5.2958 
   H  27    0.6200     5.6637     2.2715     3.5454     4.5107     0.9207 
   H  28    0.6199     6.4607     2.9526     4.3216     5.2959     1.6768 
   H  29    4.6777     2.0631     3.3196     0.6200     2.0939     3.2380 
   H  30    4.0017     2.9035     3.0539     0.6201     2.6200     2.5121 
   H  31    3.4584     2.8243     2.1955     0.6201     2.0939     2.0698 
   H  32    2.0632     4.6776     0.6200     3.3196     3.2380     2.0939 
   H  33    2.9036     4.0016     0.6201     3.0539     2.5121     2.6200 
   H  34    2.8243     3.4584     0.6200     2.1955     2.0699     2.0938 
   H  35    2.2901     8.3705     4.5353     6.3253     7.0994     3.6933 
   H  36    8.3705     2.2901     6.3252     4.5352     3.6932     7.0993 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    7.9372     0.0000 
   H  21    6.7558     1.4156     0.0000 
   H  22    5.9981     2.1829     0.7971     0.0000 
   H  23    1.4156     6.7558     5.6825     4.9752     0.0000 
   H  24    2.1828     5.9982     4.9753     4.2995     0.7970     0.0000 
   H  25    1.5967     6.5508     5.2916     4.5114     1.4515     1.6888 
   H  26    1.0812     7.3455     6.0761     5.2915     1.6888     2.2063 
   H  27    6.5507     1.5968     1.4515     1.6888     5.2915     4.5114 
   H  28    7.3455     1.0812     1.6888     2.2064     6.0761     5.2916 
   H  29    2.6488     5.6675     4.7154     4.0808     1.2439     0.4752 
   H  30    3.5256     5.0013     4.1955     3.6566     2.1182     1.3473 
   H  31    3.6354     4.4407     3.4799     2.8706     2.3393     1.5618 
   H  32    5.6674     2.6489     1.2440     0.4752     4.7153     4.0808 
   H  33    5.0012     3.5257     2.1183     1.3473     4.1954     3.6566 
   H  34    4.4407     3.6354     2.3393     1.5617     3.4799     2.8706 
   H  35    9.2900     1.4158     2.8161     3.5956     8.0637     7.2887 
   H  36    1.4158     9.2900     8.0637     7.2886     2.8161     3.5955 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7970     0.0000 
   H  27    5.2843     6.0788     0.0000 
   H  28    6.0789     6.8739     0.7971     0.0000 
   H  29    2.0992     2.6662     4.1463     4.9146     0.0000 
   H  30    2.8498     3.4890     3.4328     4.1708     0.8768     0.0000 
   H  31    2.5850     3.3310     2.9524     3.7372     1.2400     0.8769 
   H  32    4.1463     4.9145     2.0992     2.6663     3.9081     3.5792 
   H  33    3.4328     4.1707     2.8498     3.4891     3.5792     3.4477 
   H  34    2.9525     3.7372     2.5849     3.3310     2.7451     2.5712 
   H  35    7.9398     8.7361     2.7807     2.0285     6.9269     6.1978 
   H  36    2.7806     2.0285     7.9397     8.7361     4.0576     4.9336 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.7451     0.0000 
   H  33    2.5712     0.8768     0.0000 
   H  34    1.6951     1.2399     0.8769     0.0000 
   H  35    5.7275     4.0577     4.9337     5.0440     0.0000 
   H  36    5.0440     6.9268     6.1977     5.7275    10.6592     0.0000 




ATOMIC CHARGES
   O   1   -0.4806095444
   O   2   -0.4806095444
   O   3   -0.2510200167
   O   4   -0.2510200167
   N   5   -0.1694245698
   N   6   -0.1694245698
   N   7   -0.1939754233
   N   8   -0.1939754233
   C   9    0.1649965925
   C  10    0.1649965925
   C  11   -0.0029363134
   C  12   -0.0029363134
   C  13    0.0479737750
   C  14    0.0479737750
   C  15   -0.0247519657
   C  16   -0.0247519657
   C  17    0.0942566431
   C  18    0.0942566431
   C  19    0.3048028048
   C  20    0.3048028048
   H  21    0.0304315823
   H  22    0.0304315823
   H  23    0.0304315823
   H  24    0.0304315823
   H  25    0.0378496628
   H  26    0.0378496628
   H  27    0.0378496628
   H  28    0.0378496628
   H  29    0.0263581242
   H  30    0.0263581242
   H  31    0.0263581242
   H  32    0.0263581242
   H  33    0.0263581242
   H  34    0.0263581242
   H  35    0.2950511549
   H  36    0.2950511549


BOND ANGLES
  20    1   35   C2   O3   HO    120.002
  19    2   36   C2   O3   HO    120.000
   6    5   10   N2   N2   C3    119.999
   5    6    9   N2   N2   C3    120.001
   6    9   12   N2   C3   C3    179.974
   6    9   16   N2   C3   C3     89.997
   6    9   17   N2   C3   C1     90.003
  12    9   16   C3   C3   C3     90.000
  12    9   17   C3   C3   C1     90.000
  16    9   17   C3   C3   C1    179.974
   5   10   11   N2   C3   C3    179.974
   5   10   15   N2   C3   C3     90.000
   5   10   18   N2   C3   C1     90.000
  11   10   15   C3   C3   C3     90.000
  11   10   18   C3   C3   C1     90.000
  15   10   18   C3   C3   C1    179.974
  10   11   13   C3   C3   C3    120.001
  10   11   21   C3   C3   HC    160.003
  10   11   22   C3   C3   HC     80.006
  13   11   21   C3   C3   HC     79.996
  13   11   22   C3   C3   HC    159.993
  21   11   22   HC   C3   HC     79.997
   9   12   14   C3   C3   C3    119.999
   9   12   23   C3   C3   HC    159.996
   9   12   24   C3   C3   HC     80.006
  14   12   23   C3   C3   HC     80.006
  14   12   24   C3   C3   HC    159.996
  23   12   24   HC   C3   HC     79.990
  11   13   20   C3   C3   C2    120.001
  11   13   27   C3   C3   HC     79.990
  11   13   28   C3   C3   HC    159.999
  20   13   27   C2   C3   HC    160.009
  20   13   28   C2   C3   HC     80.000
  27   13   28   HC   C3   HC     80.009
  12   14   19   C3   C3   C2    119.999
  12   14   25   C3   C3   HC     80.000
  12   14   26   C3   C3   HC    160.002
  19   14   25   C2   C3   HC    160.002
  19   14   26   C2   C3   HC     80.000
  25   14   26   HC   C3   HC     80.002
  10   15   32   C3   C3   HC     90.001
  10   15   33   C3   C3   HC    179.974
  10   15   34   C3   C3   HC     89.999
  32   15   33   HC   C3   HC     89.995
  32   15   34   HC   C3   HC    179.974
  33   15   34   HC   C3   HC     90.005
   9   16   29   C3   C3   HC     90.001
   9   16   30   C3   C3   HC    179.974
   9   16   31   C3   C3   HC     90.004
  29   16   30   HC   C3   HC     89.995
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     90.000
   8   17    9   N1   C1   C3    179.974
   7   18   10   N1   C1   C3    179.974
   2   19    4   O3   C2   O2    119.998
   2   19   14   O3   C2   C3    120.001
   4   19   14   O2   C2   C3    120.001
   1   20    3   O3   C2   O2    120.001
   1   20   13   O3   C2   C3    119.999
   3   20   13   O2   C2   C3    120.001


TORSION ANGLES
  35    1   20    3      0.026
  35    1   20   13    179.974
  36    2   19    4      0.026
  36    2   19   14    179.974
  10    5    6    9    179.974
   6    5   10   11    180.000
   6    5   10   15      0.026
   6    5   10   18    179.974
   5    6    9   12      0.026
   5    6    9   16      0.026
   5    6    9   17    179.974
   6    9   12   14    179.974
   6    9   12   23      0.026
   6    9   12   24      0.026
  16    9   12   14    179.974
  16    9   12   23      0.026
  16    9   12   24      0.026
  17    9   12   14      0.026
  17    9   12   23    179.974
  17    9   12   24    179.974
   6    9   16   29    179.974
   6    9   16   30    179.974
   6    9   16   31      0.026
  12    9   16   29      0.026
  12    9   16   30      0.026
  12    9   16   31    179.974
  17    9   16   29      0.026
  17    9   16   30      0.026
  17    9   16   31    179.974
   6    9   17    8    180.000
  12    9   17    8    180.000
  16    9   17    8    180.000
   5   10   11   13    180.000
   5   10   11   21    180.000
   5   10   11   22    180.000
  15   10   11   13    179.974
  15   10   11   21      0.026
  15   10   11   22      0.026
  18   10   11   13      0.026
  18   10   11   21    179.974
  18   10   11   22    179.974
   5   10   15   32    179.974
   5   10   15   33    179.974
   5   10   15   34      0.026
  11   10   15   32      0.026
  11   10   15   33      0.026
  11   10   15   34    179.974
  18   10   15   32      0.026
  18   10   15   33      0.026
  18   10   15   34    179.974
   5   10   18    7    180.000
  11   10   18    7    180.000
  15   10   18    7    180.000
  10   11   13   20    179.974
  10   11   13   27      0.026
  10   11   13   28      0.026
  21   11   13   20      0.026
  21   11   13   27    179.974
  21   11   13   28    179.974
  22   11   13   20      0.026
  22   11   13   27    179.974
  22   11   13   28    179.974
   9   12   14   19    179.974
   9   12   14   25      0.026
   9   12   14   26      0.026
  23   12   14   19      0.026
  23   12   14   25    179.974
  23   12   14   26    179.974
  24   12   14   19      0.026
  24   12   14   25    179.974
  24   12   14   26    179.974
  11   13   20    1    179.974
  11   13   20    3      0.026
  27   13   20    1      0.026
  27   13   20    3    179.974
  28   13   20    1      0.026
  28   13   20    3    179.974
  12   14   19    2    179.974
  12   14   19    4      0.026
  25   14   19    2      0.026
  25   14   19    4    179.974
  26   14   19    2      0.026
  26   14   19    4    179.974


CHIRAL ATOMS
  26   14   19    4    179.974
  26   14   19    4    179.974