Sign In Join Free

Products Information

N,N-Diethylcyanoacetamide
N,N-Diethylcyanoacetamide ID: API-9449
CAS:26391-06-0
Supplier:APIchem

Get a quote


SMILES:O=C(N(CC)CC)CC#N	ChemMol.com
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    1.7321     0.0000 
   N   3    2.6458     3.6056     0.0000 
   C   4    2.0000     1.0000     4.3590     0.0000 
   C   5    2.6458     1.0000     4.0001     1.7320     0.0000 
   C   6    1.0000     1.0001     2.6458     1.7321     1.7321     0.0000 
   C   7    3.0000     1.7320     5.2915     1.0000     2.0000     2.6458 
   C   8    3.4641     1.7320     5.0001     2.0000     1.0000     2.6458 
   C   9    1.7320     1.7321     2.0000     2.6458     2.0000     1.0000 
   C  10    2.0000     2.6458     1.0001     3.4641     3.0000     1.7320 
   H  11    3.1512     1.5967     4.1528     2.3451     0.6200     2.1829 
   H  12    2.4059     1.0812     3.4240     2.0295     0.6200     1.4155 
   H  13    1.4332     1.0812     3.9317     0.6200     2.0295     1.4155 
   H  14    2.1944     1.5967     4.7288     0.6199     2.3450     2.1829 
   H  15    3.0634     2.1114     5.5256     1.1766     2.5557     2.9083 
   H  16    3.6200     2.2900     5.8809     1.6199     2.3715     3.2380 
   H  17    3.0634     1.5200     5.1222     1.1766     1.4955     2.5121 
   H  18    3.1995     1.5200     5.0384     1.4956     1.1766     2.5121 
   H  19    4.0130     2.2900     5.6200     2.3716     1.6199     3.2380 
   H  20    3.8121     2.1114     5.0383     2.5558     1.1766     2.9083 
   H  21    2.0295     1.4156     2.5913     2.4060     1.4333     1.0812 
   H  22    2.3450     2.1829     1.9884     3.1512     2.1944     1.5967 

              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    4.3589     4.0000     1.0000     0.0000 
   H  11    2.5068     1.0813     2.1943     3.1671     0.0000 
   H  12    2.5068     1.5968     1.4332     2.4267     0.7971     0.0000 
   H  13    1.5968     2.5068     2.4059     3.1021     2.6462     2.1560 
   H  14    1.0812     2.5068     3.1512     3.8917     2.9532     2.6462 
   H  15    0.6200     2.3520     3.8121     4.6402     3.0941     3.0131 
   H  16    0.6200     1.8396     4.0130     4.9339     2.7883     2.9378 
   H  17    0.6200     1.1121     3.1995     4.1517     1.9400     2.0634 
   H  18    1.1121     0.6200     3.0634     4.0478     1.5201     1.7880 
   H  19    1.8397     0.6200     3.6200     4.6200     1.6309     2.2128 
   H  20    2.3520     0.6200     3.0634     4.0477     0.8924     1.6343 
   H  21    3.1022     2.4267     0.6199     1.5967     1.5763     0.8348 
   H  22    3.8917     3.1671     0.6199     1.0812     2.2153     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    1.6344     0.8924     0.0000 
   H  16    2.2128     1.6309     0.8768     0.0000 
   H  17    1.7880     1.5200     1.2399     0.8768     0.0000 
   H  18    2.0635     1.9400     1.7320     1.2732     0.4921     0.0000 
   H  19    2.9378     2.7883     2.4324     1.7320     1.2732     0.8768 
   H  20    3.0131     3.0940     2.9720     2.4323     1.7320     1.2399 
   H  21    2.3120     2.9752     3.5240     3.6063     2.7563     2.5566 
   H  22    2.9752     3.6917     4.2935     4.4026     3.5531     3.3424 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    3.0448     2.4516     0.0000 
   H  22    3.7773     3.1077     0.7970     0.0000 



ATOMIC CHARGES
   O   1   -0.2744999581
   N   2   -0.3011737565
   N   3   -0.1960733772
   C   4    0.0118465767
   C   5    0.0118465767
   C   6    0.2293941269
   C   7   -0.0492910101
   C   8   -0.0492910101
   C   9    0.1111921706
   C  10    0.0718612256
   H  11    0.0461690702
   H  12    0.0461690702
   H  13    0.0461690702
   H  14    0.0461690702
   H  15    0.0244784214
   H  16    0.0244784214
   H  17    0.0244784214
   H  18    0.0244784214
   H  19    0.0244784214
   H  20    0.0244784214
   H  21    0.0513208130
   H  22    0.0513208130


BOND ANGLES
   4    2    5   C3  Nam   C3    120.001
   4    2    6   C3  Nam   C2    120.001
   5    2    6   C3  Nam   C2    119.998
   2    4    7  Nam   C3   C3    119.999
   2    4   13  Nam   C3   HC     79.993
   2    4   14  Nam   C3   HC    160.002
   7    4   13   C3   C3   HC    160.009
   7    4   14   C3   C3   HC     80.000
  13    4   14   HC   C3   HC     80.009
   2    5    8  Nam   C3   C3    120.001
   2    5   11  Nam   C3   HC    159.996
   2    5   12  Nam   C3   HC     79.997
   8    5   11   C3   C3   HC     80.004
   8    5   12   C3   C3   HC    160.002
  11    5   12   HC   C3   HC     79.999
   1    6    2   O2   C2  Nam    119.998
   1    6    9   O2   C2   C3    120.001
   2    6    9  Nam   C2   C3    120.001
   4    7   15   C3   C3   HC     90.001
   4    7   16   C3   C3   HC    179.974
   4    7   17   C3   C3   HC     89.999
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   5    8   18   C3   C3   HC     90.001
   5    8   19   C3   C3   HC    179.974
   5    8   20   C3   C3   HC     89.999
  18    8   19   HC   C3   HC     90.000
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     90.000
   6    9   10   C2   C3   C1    119.999
   6    9   21   C2   C3   HC     80.000
   6    9   22   C2   C3   HC    160.002
  10    9   21   C1   C3   HC    160.002
  10    9   22   C1   C3   HC     80.000
  21    9   22   HC   C3   HC     80.002
   3   10    9   N1   C1   C3    179.974


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