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N-Benzylacetoacetamide
N-Benzylacetoacetamide ID: API-42756
CAS:882-36-0
Supplier:APIchem

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SMILES:O=C(NCc1ccccc1)CC(=O)C	ChemMol.com
FORMULA: C11H13NO2
MASS: 191.2264
EXACT MASS: 191.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.7320     3.0000     0.0000 
   C   4    2.0000     3.6055     1.0000     0.0000 
   C   5    3.0000     4.5826     1.7320     1.0000     0.0000 
   C   6    1.7321     1.7321     1.7321     2.6458     3.4641     0.0000 
   C   7    1.0000     2.0000     1.0000     1.7320     2.6457     1.0001 
   C   8    3.6055     5.0000     2.0000     1.7320     1.0000     3.6056 
   C   9    3.6055     5.2915     2.6457     1.7320     1.0000     4.3589 
   C  10    2.0000     1.0001     2.6458     3.4641     4.3589     1.0000 
   C  11    4.5826     6.0000     3.0000     2.6457     1.7320     4.5826 
   C  12    4.5826     6.2450     3.4641     2.6457     1.7320     5.1962 
   C  13    5.0000     6.5574     3.6055     3.0000     2.0000     5.2915 
   C  14    3.0000     1.7321     3.4641     4.3589     5.1962     1.7320 
   H  15    1.4332     3.1102     1.0812     0.6200     1.5967     2.4059 
   H  16    2.1944     3.8982     1.5968     0.6200     1.0812     3.1513 
   H  17    2.2901     3.3533     0.6201     1.4158     1.8397     1.8397 
   H  18    2.0295     2.3451     1.4156     2.4059     3.1022     0.6200 
   H  19    2.3452     2.0296     2.1830     3.1513     3.8918     0.6200 
   H  20    3.4849     4.7206     1.7733     1.8397     1.4158     3.2069 
   H  21    3.4849     5.2100     2.8291     1.8396     1.4157     4.4726 
   H  22    5.0104     6.3328     3.3533     3.1408     2.2901     4.8212 
   H  23    5.0104     6.7055     4.0130     3.1407     2.2900     5.7415 
   H  24    5.6200     7.1725     4.2100     3.6200     2.6200     5.8809 
   H  25    3.0634     2.1115     3.1995     4.1517     4.9156     1.5200 
   H  26    3.6200     2.2901     4.0130     4.9340     5.7415     2.2900 
   H  27    3.0634     1.5201     3.8121     4.6403     5.5322     2.1114 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    3.4641     1.7320     0.0000 
   C  10    1.7321     4.5826     5.1962     0.0000 
   C  11    4.0000     1.0000     2.0000     5.5678     0.0000 
   C  12    4.3589     2.0000     1.0000     6.0828     1.7320     0.0000 
   C  13    4.5826     1.7320     1.7320     6.2450     1.0000     1.0000 
   C  14    2.6458     5.2915     6.0828     1.0000     6.2450     6.9282 
   H  15    1.4155     2.3451     2.1829     3.1022     3.2657     3.1512 
   H  16    2.1829     2.0295     1.4155     3.8918     2.8113     2.4059 
   H  17    1.4158     1.7733     2.8292     2.8292     2.7431     3.5192 
   H  18    1.0813     3.1102     4.0507     1.5967     4.0630     4.8211 
   H  19    1.5969     3.8982     4.8282     1.0812     4.8385     5.6149 
   H  20    2.7431     0.6201     2.2901     4.2029     1.4158     2.6200 
   H  21    3.5191     2.2900     0.6200     5.2330     2.6199     1.4158 
   H  22    4.3433     1.4158     2.6200     5.8193     0.6201     2.2901 
   H  23    4.8707     2.6199     1.4158     6.6018     2.2900     0.6200 
   H  24    5.1927     2.2901     2.2901     6.8428     1.4158     1.4158 
   H  25    2.5121     4.9081     5.8449     1.1766     5.8323     6.6400 
   H  26    3.2380     5.7745     6.6486     1.6199     6.7056     7.4716 
   H  27    2.9083     5.7166     6.3723     1.1766     6.6898     7.2581 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.0000     0.0000 
   H  15    3.5889     4.0507     0.0000 
   H  16    2.9561     4.8282     0.7971     0.0000 
   H  17    3.4849     3.5191     1.6620     2.0355     0.0000 
   H  18    4.8263     2.1829     2.3121     2.9753     1.3414     0.0000 
   H  19    5.6193     1.4155     2.9753     3.6919     2.1356     0.7971 
   H  20    2.2901     4.8399     2.3980     2.2860     1.3800     2.6630 
   H  21    2.2900     6.1647     2.1355     1.3413     3.1269     4.2428 
   H  22    1.4158     6.4222     3.7574     3.3700     3.0000     4.2619 
   H  23    1.4157     7.4716     3.5955     2.8161     4.1077     5.3920 
   H  24    0.6200     7.5792     4.2079     3.5650     4.0601     5.3995 
   H  25    6.6344     0.6200     3.9245     4.6702     3.1552     1.8217 
   H  26    7.4970     0.6200     4.6496     5.4201     4.0130     2.6726 
   H  27    7.3996     0.6200     4.2641     5.0577     3.9474     2.6420 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.4290     0.0000 
   H  21    4.9904     2.8059     0.0000 
   H  22    5.0067     1.6200     3.2400     0.0000 
   H  23    6.1817     3.2400     1.6200     2.8059     0.0000 
   H  24    6.1883     2.8059     2.8059     1.6200     1.6199     0.0000 
   H  25    1.0254     4.4174     5.9861     5.9661     7.2051     7.1968 
   H  26    1.8776     5.2915     6.7522     6.8428     8.0260     8.0643 
   H  27    1.9300     5.3013     6.3987     6.9039     7.7784     7.9915 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2753512029
   O   2   -0.2971997365
   N   3   -0.3108497253
   C   4    0.0368385327
   C   5   -0.0303238093
   C   6    0.0820682413
   C   7    0.2204293253
   C   8   -0.0570765877
   C   9   -0.0570765877
   C  10    0.1390328749
   C  11   -0.0614516403
   C  12   -0.0614516403
   C  13   -0.0617404431
   C  14   -0.0055765765
   H  15    0.0511516646
   H  16    0.0511516646
   H  17    0.1490272597
   H  18    0.0435886389
   H  19    0.0435886389
   H  20    0.0620789384
   H  21    0.0620789384
   H  22    0.0617670709
   H  23    0.0617670709
   H  24    0.0617583604
   H  25    0.0305902432
   H  26    0.0305902432
   H  27    0.0305902432


BOND ANGLES
   4    3    7   C3  Nam   C2    120.001
   4    3   17   C3  Nam   HC    120.002
   7    3   17   C2  Nam   HC    119.997
   3    4    5  Nam   C3  Car    120.001
   3    4   15  Nam   C3   HC     79.995
   3    4   16  Nam   C3   HC    160.002
   5    4   15  Car   C3   HC    160.004
   5    4   16  Car   C3   HC     79.997
  15    4   16   HC   C3   HC     80.007
   4    5    8   C3  Car  Car    120.001
   4    5    9   C3  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   7    6   10   C2   C3   C2    119.998
   7    6   18   C2   C3   HC     79.998
   7    6   19   C2   C3   HC    160.005
  10    6   18   C2   C3   HC    160.004
  10    6   19   C2   C3   HC     79.997
  18    6   19   HC   C3   HC     80.007
   1    7    3   O2   C2  Nam    120.001
   1    7    6   O2   C2   C3    120.001
   3    7    6  Nam   C2   C3    119.998
   5    8   11  Car  Car  Car    120.001
   5    8   20  Car  Car   HC    120.002
  11    8   20  Car  Car   HC    119.997
   5    9   12  Car  Car  Car    120.001
   5    9   21  Car  Car   HC    119.998
  12    9   21  Car  Car   HC    120.002
   2   10    6   O2   C2   C3    119.998
   2   10   14   O2   C2   C3    120.001
   6   10   14   C3   C2   C3    120.001
   8   11   13  Car  Car  Car    120.001
   8   11   22  Car  Car   HC    119.997
  13   11   22  Car  Car   HC    120.002
   9   12   13  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    120.002
  13   12   23  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    119.999
  11   13   24  Car  Car   HC    120.001
  12   13   24  Car  Car   HC    120.001
  10   14   25   C2   C3   HC     90.001
  10   14   26   C2   C3   HC    179.974
  10   14   27   C2   C3   HC     89.999
  25   14   26   HC   C3   HC     90.000
  25   14   27   HC   C3   HC    179.974
  26   14   27   HC   C3   HC     90.000


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