Sign In Join Free

Products Information

[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate ID: AN-23936
CAS:78-11-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O([N+](=O)[O-])CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]	6518
FORMULA: C5H8N4O12
MASS: 316.1366
EXACT MASS: 316.0138717
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4640     0.0000 
   O   3    2.4495     2.4495     0.0000 
   O   4    2.4495     2.4495     3.4642     0.0000 
   O   5    1.7321     5.1961     3.8730     3.8730     0.0000 
   O   6    5.1961     1.7321     3.8730     3.8730     6.9282     0.0000 
   O   7    3.8730     3.8730     1.7320     5.1962     4.8990     4.8990 
   O   8    3.8730     3.8730     5.1962     1.7320     4.8990     4.8990 
   O   9    2.6084     4.1468     1.7320     4.5826     3.2570     5.6029 
   O  10    4.1468     2.6084     4.5826     1.7320     5.6029     3.2570 
   O  11    4.5826     1.7321     2.6084     4.1469     6.2450     1.7320 
   O  12    1.7321     4.5826     4.1469     2.6084     1.7320     6.2450 
   N  13    1.0001     4.3589     3.4253     2.8754     1.0000     6.0828 
   N  14    4.3589     1.0001     2.8754     3.4253     6.0828     1.0000 
   N  15    2.8754     3.4252     1.0000     4.3590     3.9416     4.7396 
   N  16    3.4252     2.8754     4.3590     1.0000     4.7396     3.9416 
   C  17    1.7320     1.7320     1.7321     1.7321     3.4641     3.4641 
   C  18    2.3941     1.5059     2.6458     1.0001     4.0576     3.0880 
   C  19    1.5059     2.3941     1.0001     2.6458     3.0880     4.0576 
   C  20    2.6457     1.0000     1.5060     2.3942     4.3589     2.6458 
   C  21    1.0000     2.6457     2.3942     1.5060     2.6458     4.3589 
   H  22    2.9877     1.4739     3.1513     1.0812     4.6156     2.7920 
   H  23    2.7470     0.8898     2.4060     1.5968     4.4635     2.5327 
   H  24    1.4738     2.9877     1.0812     3.1512     2.7920     4.6156 
   H  25    0.8898     2.7470     1.5968     2.4060     2.5327     4.4635 
   H  26    3.1512     1.0812     1.4740     2.9878     4.8282     2.4059 
   H  27    2.4059     1.5967     0.8899     2.7471     4.0507     3.1512 
   H  28    1.0812     3.1512     2.9878     1.4740     2.4059     4.8282 
   H  29    1.5967     2.4059     2.7471     0.8899     3.1512     4.0507 

              O   7      O   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    6.9282     0.0000 
   O   9    1.7320     6.2450     0.0000 
   O  10    6.2450     1.7320     6.0000     0.0000 
   O  11    3.2570     5.6029     4.2427     4.2427     0.0000 
   O  12    5.6029     3.2570     4.2427     4.2427     6.0000     0.0000 
   N  13    4.7396     3.9416     3.2870     4.6040     5.5678     1.0000 
   N  14    3.9416     4.7396     4.6040     3.2870     1.0000     5.5678 
   N  15    1.0000     6.0828     1.0000     5.5678     3.2870     4.6040 
   N  16    6.0828     1.0000     5.5678     1.0000     4.6040     3.2870 
   C  17    3.4641     3.4641     3.0000     3.0000     3.0000     3.0000 
   C  18    4.3589     2.6458     4.0000     2.0000     3.1623     3.1623 
   C  19    2.6458     4.3589     2.0000     4.0000     3.1623     3.1623 
   C  20    3.0880     4.0576     3.1623     3.1623     2.0000     4.0000 
   C  21    4.0576     3.0880     3.1623     3.1623     4.0000     2.0000 
   H  22    4.8282     2.4059     4.5875     1.4332     3.2059     3.5807 
   H  23    4.0507     3.1512     3.9399     2.1944     2.5507     3.7192 
   H  24    2.4060     4.8281     1.4333     4.5875     3.5808     3.2058 
   H  25    3.1512     4.0507     2.1944     3.9399     3.7192     2.5507 
   H  26    2.7920     4.6156     3.2059     3.5807     1.4332     4.5875 
   H  27    2.5327     4.4635     2.5507     3.7192     2.1944     3.9399 
   H  28    4.6156     2.7920     3.5807     3.2059     4.5875     1.4332 
   H  29    4.4635     2.5327     3.7192     2.5507     3.9399     2.1944 

              N  13      N  14      N  15      N  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   N  14    5.2915     0.0000 
   N  15    3.7417     3.7417     0.0000 
   N  16    3.7417     3.7417     5.2915     0.0000 
   C  17    2.6458     2.6458     2.6458     2.6458     0.0000 
   C  18    3.1196     2.5036     3.6055     1.7321     1.0000     0.0000 
   C  19    2.5036     3.1196     1.7321     3.6055     1.0000     2.0000 
   C  20    3.6055     1.7321     2.5036     3.1196     1.0000     1.4142 
   C  21    1.7321     3.6055     3.1196     2.5036     1.0000     1.4142 
   H  22    3.6539     2.3976     4.1347     1.4155     1.5968     0.6200 
   H  23    3.5731     1.8897     3.4019     2.1829     1.0812     0.6199 
   H  24    2.3975     3.6539     1.4156     4.1346     1.5967     2.5912 
   H  25    1.8897     3.5731     2.1829     3.4019     1.0812     1.9884 
   H  26    4.1347     1.4155     2.3976     3.6539     1.5968     1.9934 
   H  27    3.4019     2.1829     1.8897     3.5731     1.0812     1.8412 
   H  28    1.4155     4.1347     3.6539     2.3976     1.5968     1.7680 
   H  29    2.1829     3.4019     3.5731     1.8897     1.0812     0.9736 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.4142     0.0000 
   C  21    1.4142     2.0000     0.0000 
   H  22    2.5913     1.7680     1.9934     0.0000 
   H  23    1.9884     0.9736     1.8412     0.7971     0.0000 
   H  24    0.6199     1.9933     1.7679     3.1934     2.6080     0.0000 
   H  25    0.6199     1.8412     0.9736     2.6080     2.1624     0.7970 
   H  26    1.7680     0.6200     2.5913     2.2582     1.4712     2.2581 
   H  27    0.9736     0.6199     1.9884     2.2963     1.5290     1.4712 
   H  28    1.9934     2.5913     0.6200     2.2582     2.2963     2.2581 
   H  29    1.8412     1.9884     0.6199     1.4712     1.5290     2.2962 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.2963     0.0000 
   H  27    1.5290     0.7971     0.0000 
   H  28    1.4712     3.1935     2.6080     0.0000 
   H  29    1.5290     2.6080     2.1624     0.7971     0.0000 



ATOMIC CHARGES
   O   1   -0.2156316929
   O   2   -0.2156316929
   O   3   -0.2156316929
   O   4   -0.2156316929
   O   5   -0.5338437218
   O   6   -0.5338437218
   O   7   -0.5338437218
   O   8   -0.5338437218
   O   9    0.0933835426
   O  10    0.0933835426
   O  11    0.0933835426
   O  12    0.0933835426
   N  13    0.2843066848
   N  14    0.2843066848
   N  15    0.2843066848
   N  16    0.2843066848
   C  17    0.1337358243
   C  18    0.1825784492
   C  19    0.1825784492
   C  20    0.1825784492
   C  21    0.1825784492
   H  22    0.0778863910
   H  23    0.0778863910
   H  24    0.0778863910
   H  25    0.0778863910
   H  26    0.0778863910
   H  27    0.0778863910
   H  28    0.0778863910
   H  29    0.0778863910


BOND ANGLES
  13    1   21  Ntr   O2   C3    120.001
  14    2   20  Ntr   O2   C3    120.001
  15    3   19  Ntr   O2   C3    120.001
  16    4   18  Ntr   O2   C3    120.001
   1   13    5   O2  Ntr   O-    120.001
   1   13   12   O2  Ntr   O2    119.998
   5   13   12   O-  Ntr   O2    120.001
   2   14    6   O2  Ntr   O-    120.001
   2   14   11   O2  Ntr   O2    119.998
   6   14   11   O-  Ntr   O2    120.001
   3   15    7   O2  Ntr   O-    119.999
   3   15    9   O2  Ntr   O2    120.001
   7   15    9   O-  Ntr   O2    120.001
   4   16    8   O2  Ntr   O-    119.999
   4   16   10   O2  Ntr   O2    120.001
   8   16   10   O-  Ntr   O2    120.001
  18   17   19   C3   C3   C3    179.974
  18   17   20   C3   C3   C3     90.000
  18   17   21   C3   C3   C3     90.000
  19   17   20   C3   C3   C3     90.000
  19   17   21   C3   C3   C3     90.000
  20   17   21   C3   C3   C3    179.974
   4   18   17   O2   C3   C3    120.001
   4   18   22   O2   C3   HC     79.990
   4   18   23   O2   C3   HC    159.999
  17   18   22   C3   C3   HC    160.009
  17   18   23   C3   C3   HC     80.000
  22   18   23   HC   C3   HC     80.009
   3   19   17   O2   C3   C3    120.001
   3   19   24   O2   C3   HC     79.997
   3   19   25   O2   C3   HC    159.999
  17   19   24   C3   C3   HC    160.002
  17   19   25   C3   C3   HC     80.000
  24   19   25   HC   C3   HC     80.002
   2   20   17   O2   C3   C3    119.999
   2   20   26   O2   C3   HC     79.993
   2   20   27   O2   C3   HC    160.002
  17   20   26   C3   C3   HC    160.009
  17   20   27   C3   C3   HC     80.000
  26   20   27   HC   C3   HC     80.009
   1   21   17   O2   C3   C3    119.999
   1   21   28   O2   C3   HC     79.993
   1   21   29   O2   C3   HC    160.002
  17   21   28   C3   C3   HC    160.009
  17   21   29   C3   C3   HC     80.000
  28   21   29   HC   C3   HC     80.009


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