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4-(2-isocyanoethyl)morpholine
4-(2-isocyanoethyl)morpholine ID: AN-36712
CAS:78375-48-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCN(CC1)CC[N+]#[C-]	2759434
FORMULA: C7H12N2O
MASS: 140.1830
EXACT MASS: 140.0949630
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    4.5826     2.6457     0.0000 
   C   4    1.7320     1.0000     3.4641     0.0000 
   C   5    1.7320     1.0000     3.0000     1.7320     0.0000 
   C   6    3.0000     1.0000     1.7320     1.7320     1.7320     0.0000 
   C   7    1.0000     1.7320     4.3589     1.0000     2.0000     2.6457 
   C   8    1.0000     1.7320     4.0000     2.0000     1.0000     2.6457 
   C   9    3.6055     1.7320     1.0000     2.6457     2.0000     1.0000 
   C  10    5.5678     3.6055     1.0000     4.3589     4.0000     2.6457 
   H  11    2.0295     1.5968     3.1671     2.3451     0.6200     2.1829 
   H  12    2.3451     1.0812     2.4267     2.0294     0.6200     1.4155 
   H  13    2.3451     1.0813     3.1022     0.6200     2.0295     1.4156 
   H  14    2.0295     1.5968     3.8917     0.6200     2.3451     2.1829 
   H  15    3.5889     1.5967     1.4156     2.1828     2.3451     0.6200 
   H  16    2.9561     1.0812     2.1829     1.4155     2.0295     0.6200 
   H  17    1.5968     2.0295     4.5429     1.0812     2.5068     2.8113 
   H  18    1.0813     2.3451     4.9779     1.5967     2.5068     3.2657 
   H  19    1.0812     2.3451     4.5875     2.5067     1.5967     3.2657 
   H  20    1.5968     2.0295     3.9399     2.5068     1.0812     2.8113 
   H  21    3.1102     1.4155     1.5967     2.4059     1.4332     1.0812 
   H  22    3.8982     2.1829     1.0812     3.1512     2.1944     1.5968 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     3.0000     0.0000 
   C  10    5.2915     5.0000     2.0000     0.0000 
   H  11    2.5068     1.0812     2.1944     4.1528     0.0000 
   H  12    2.5067     1.5967     1.4332     3.4240     0.7971     0.0000 
   H  13    1.5967     2.5068     2.4059     3.9317     2.6463     2.1561 
   H  14    1.0812     2.5068     3.1512     4.7287     2.9532     2.6462 
   H  15    3.1512     3.2657     1.0813     2.1997     2.7657     1.9785 
   H  16    2.4059     2.8113     1.5968     2.9967     2.5703     1.8727 
   H  17    0.6200     2.3451     3.7220     5.4242     3.0556     2.9498 
   H  18    0.6200     2.0295     4.0761     5.9114     2.9499     3.0556 
   H  19    2.0294     0.6200     3.5889     5.5866     1.5278     2.1652 
   H  20    2.3451     0.6200     2.9561     4.9303     0.7846     1.5278 
   H  21    3.1021     2.4267     0.6200     2.5913     1.5763     0.8348 
   H  22    3.8917     3.1671     0.6200     1.9884     2.2154     1.5763 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.7320     2.5291     0.0000 
   H  16    0.9350     1.7320     0.7971     0.0000 
   H  17    1.5278     0.7846     3.2325     2.4432     0.0000 
   H  18    2.1652     1.5278     3.7661     3.0114     0.7971     0.0000 
   H  19    3.0556     2.9498     3.8856     3.4207     2.6462     2.1561 
   H  20    2.9499     3.0556     3.4208     3.0945     2.9532     2.6463 
   H  21    2.3121     2.9752     1.4515     1.6888     3.4439     3.6944 
   H  22    2.9753     3.6918     1.6889     2.2064     4.2097     4.4883 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.0000     2.3438     0.0000 
   H  22    3.7118     3.0000     0.7971     0.0000 



ATOMIC CHARGES
   O   1   -0.3772424916
   N   2   -0.2912881183
   N   3   -0.3112199320
   C   4    0.0226831813
   C   5    0.0226831813
   C   6    0.0719771293
   C   7    0.0604299062
   C   8    0.0604299062
   C   9    0.2299629674
   C  10   -0.2374393652
   H  11    0.0449045204
   H  12    0.0449045204
   H  13    0.0449045204
   H  14    0.0449045204
   H  15    0.0499934111
   H  16    0.0499934111
   H  17    0.0572432014
   H  18    0.0572432014
   H  19    0.0572432014
   H  20    0.0572432014
   H  21    0.1202229630
   H  22    0.1202229630


BOND ANGLES
   7    1    8   C3   O3   C3    119.999
   4    2    5   C3   N3   C3    119.999
   4    2    6   C3   N3   C3    120.001
   5    2    6   C3   N3   C3    120.001
   9    3   10   C3   N1   C-    179.974
   2    4    7   N3   C3   C3    120.001
   2    4   13   N3   C3   HC     80.004
   2    4   14   N3   C3   HC    160.002
   7    4   13   C3   C3   HC    159.996
   7    4   14   C3   C3   HC     79.997
  13    4   14   HC   C3   HC     79.999
   2    5    8   N3   C3   C3    120.001
   2    5   11   N3   C3   HC    160.002
   2    5   12   N3   C3   HC     79.995
   8    5   11   C3   C3   HC     79.997
   8    5   12   C3   C3   HC    160.004
  11    5   12   HC   C3   HC     80.007
   2    6    9   N3   C3   C3    120.001
   2    6   15   N3   C3   HC    159.996
   2    6   16   N3   C3   HC     79.997
   9    6   15   C3   C3   HC     80.004
   9    6   16   C3   C3   HC    160.002
  15    6   16   HC   C3   HC     79.999
   1    7    4   O3   C3   C3    120.001
   1    7   17   O3   C3   HC    160.002
   1    7   18   O3   C3   HC     80.004
   4    7   17   C3   C3   HC     79.997
   4    7   18   C3   C3   HC    159.996
  17    7   18   HC   C3   HC     79.999
   1    8    5   O3   C3   C3    120.001
   1    8   19   O3   C3   HC     79.995
   1    8   20   O3   C3   HC    160.002
   5    8   19   C3   C3   HC    160.004
   5    8   20   C3   C3   HC     79.997
  19    8   20   HC   C3   HC     80.007
   3    9    6   N1   C3   C3    120.001
   3    9   21   N1   C3   HC    160.004
   3    9   22   N1   C3   HC     79.997
   6    9   21   C3   C3   HC     79.995
   6    9   22   C3   C3   HC    160.002
  21    9   22   HC   C3   HC     80.007


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