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N-(4-Methylphenyl)-3-oxobutanamide
N-(4-Methylphenyl)-3-oxobutanamide ID: API-45689
CAS:2415-85-2
Supplier:APIchem

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SMILES:O=C(Nc1ccc(cc1)C)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    1.7321     3.0000     0.0000 
   C   4    2.0000     3.6056     1.0000     0.0000 
   C   5    3.4641     5.1962     3.0000     2.0000     0.0000 
   C   6    1.7321     1.7321     1.7320     2.6457     4.5826     0.0000 
   C   7    3.0000     4.5826     1.7320     1.0000     1.7320     3.4641 
   C   8    1.7321     3.4641     1.7320     1.0000     1.7320     3.0000 
   C   9    3.6056     5.2915     2.6457     1.7320     1.0000     4.3589 
   C  10    2.6458     4.3589     2.6457     1.7320     1.0000     4.0000 
   C  11    1.0001     2.0000     1.0000     1.7320     3.6055     1.0000 
   C  12    4.3589     6.0828     4.0000     3.0000     1.0000     5.5678 
   C  13    2.0000     1.0000     2.6458     3.4641     5.2915     1.0001 
   C  14    3.0000     1.7320     3.4641     4.3589     6.2450     1.7321 
   H  15    2.3451     2.0295     2.1829     3.1512     5.1245     0.6200 
   H  16    2.0295     2.3451     1.4155     2.4059     4.3997     0.6199 
   H  17    2.2901     3.3533     0.6200     1.4158     3.3533     1.8396 
   H  18    3.3533     4.8212     1.8396     1.4157     2.2900     3.5191 
   H  19    1.2347     2.9435     1.8397     1.4158     2.2901     2.7431 
   H  20    4.2100     5.8808     3.1407     2.2900     1.4157     4.8707 
   H  21    2.8292     4.4726     3.1408     2.2901     1.4158     4.3433 
   H  22    4.6403     6.3723     4.0478     3.0634     1.1766     5.6972 
   H  23    4.9340     6.6486     4.6200     3.6200     1.6200     6.1810 
   H  24    4.1517     5.8449     4.0478     3.0634     1.1766     5.5055 
   H  25    3.0634     1.5200     3.8121     4.6403     6.4446     2.1115 
   H  26    3.6200     2.2901     4.0131     4.9340     6.8428     2.2901 
   H  27    3.0634     2.1114     3.1995     4.1517     6.1022     1.5201 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    2.6457     2.0000     3.4641     3.0000     0.0000 
   C  12    2.6457     2.6457     1.7320     1.7320     4.5826     0.0000 
   C  13    4.3589     3.6056     5.1962     4.5826     1.7321     6.2450 
   C  14    5.1962     4.5826     6.0828     5.5678     2.6458     7.2111 
   H  15    3.8917     3.5889     4.8281     4.5875     1.5967     6.1177 
   H  16    3.1021     2.9560     4.0506     3.9399     1.0812     5.3983 
   H  17    1.8397     2.2900     2.8292     3.1407     1.4157     4.3433 
   H  18    0.6200     2.2900     1.4158     2.6199     2.8291     3.1407 
   H  19    2.2901     0.6201     2.6200     1.4158     1.7733     3.1408 
   H  20    1.4158     2.6199     0.6200     2.2900     4.0130     1.8396 
   H  21    2.6200     1.4158     2.2901     0.6201     3.3533     1.8397 
   H  22    2.5121     2.9083     1.5200     2.1114     4.7390     0.6200 
   H  23    3.2380     3.2380     2.2901     2.2901     5.1927     0.6200 
   H  24    2.9083     2.5121     2.1114     1.5200     4.5067     0.6200 
   H  25    5.5323     4.7390     6.3723     5.6972     2.9083     7.3846 
   H  26    5.7415     5.1927     6.6486     6.1810     3.2380     7.8144 
   H  27    4.9156     4.5067     5.8449     5.5055     2.5121     7.0878 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    1.0813     1.4156     0.0000 
   H  16    1.5968     2.1829     0.7971     0.0000 
   H  17    2.8292     3.5192     2.1355     1.3414     0.0000 
   H  18    4.4726     5.2330     3.8653     3.0690     1.7320     0.0000 
   H  19    3.2069     4.2029     3.3572     2.8258     2.4522     2.8059 
   H  20    5.7415     6.6018     5.3074     4.5177     3.2380     1.6200 
   H  21    4.8212     5.8193     4.9496     4.3562     3.6739     3.2400 
   H  22    6.4446     7.3846     6.2146     5.4629     4.3108     2.9170 
   H  23    6.8428     7.8144     6.7344     6.0177     4.9591     3.7058 
   H  24    6.1022     7.0878     6.0827     5.4046     4.4626     3.4624 
   H  25    1.1766     0.6200     1.9301     2.6421     3.9475     5.6264 
   H  26    1.6200     0.6200     1.8777     2.6726     4.0130     5.7415 
   H  27    1.1766     0.6200     1.0254     1.8217     3.1552     4.8869 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 
   H  21    1.6200     2.8059     0.0000 
   H  22    3.4625     1.4244     2.3470     0.0000 
   H  23    3.7058     2.2900     2.2901     0.8768     0.0000 
   H  24    2.9171     2.3470     1.4245     1.2400     0.8768     0.0000 
   H  25    4.2961     6.9178     5.8870     7.6048     7.9748     7.2111 
   H  26    4.8212     7.1535     6.4384     7.9748     8.4201     7.7007 
   H  27    4.2001     6.3310     5.8173     7.2111     7.7007     7.0173 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2750137412
   O   2   -0.2971995897
   N   3   -0.2851493725
   C   4    0.0334098642
   C   5   -0.0503322765
   C   6    0.0823882518
   C   7   -0.0402287377
   C   8   -0.0402287377
   C   9   -0.0570862558
   C  10   -0.0570862558
   C  11    0.2243444691
   C  12   -0.0397072848
   C  13    0.1390437872
   C  14   -0.0055764267
   H  15    0.0435993572
   H  16    0.0435993572
   H  17    0.1548123301
   H  18    0.0636131286
   H  19    0.0636131286
   H  20    0.0620771986
   H  21    0.0620771986
   H  22    0.0277532920
   H  23    0.0277532920
   H  24    0.0277532920
   H  25    0.0305902438
   H  26    0.0305902438
   H  27    0.0305902438


BOND ANGLES
   4    3   11  Car  Nam   C2    120.001
   4    3   17  Car  Nam   HC    120.002
  11    3   17   C2  Nam   HC    119.998
   3    4    7  Nam  Car  Car    120.001
   3    4    8  Nam  Car  Car    120.001
   7    4    8  Car  Car  Car    119.999
   9    5   10  Car  Car  Car    119.999
   9    5   12  Car  Car   C3    120.001
  10    5   12  Car  Car   C3    120.001
  11    6   13   C2   C3   C2    119.998
  11    6   15   C2   C3   HC    160.004
  11    6   16   C2   C3   HC     79.995
  13    6   15   C2   C3   HC     79.998
  13    6   16   C2   C3   HC    160.007
  15    6   16   HC   C3   HC     80.009
   4    7    9  Car  Car  Car    120.001
   4    7   18  Car  Car   HC    119.998
   9    7   18  Car  Car   HC    120.002
   4    8   10  Car  Car  Car    120.001
   4    8   19  Car  Car   HC    120.002
  10    8   19  Car  Car   HC    119.997
   5    9    7  Car  Car  Car    120.001
   5    9   20  Car  Car   HC    119.998
   7    9   20  Car  Car   HC    120.002
   5   10    8  Car  Car  Car    120.001
   5   10   21  Car  Car   HC    120.002
   8   10   21  Car  Car   HC    119.997
   1   11    3   O2   C2  Nam    120.001
   1   11    6   O2   C2   C3    119.998
   3   11    6  Nam   C2   C3    120.001
   5   12   22  Car   C3   HC     90.000
   5   12   23  Car   C3   HC    179.974
   5   12   24  Car   C3   HC     90.000
  22   12   23   HC   C3   HC     90.000
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     90.000
   2   13    6   O2   C2   C3    120.001
   2   13   14   O2   C2   C3    120.001
   6   13   14   C3   C2   C3    119.998
  13   14   25   C2   C3   HC     90.000
  13   14   26   C2   C3   HC    179.974
  13   14   27   C2   C3   HC     90.000
  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
  11    3    4    7    179.974
  11    3    4    8      0.026
  17    3    4    7      0.026
  17    3    4    8    179.974
   4    3   11    1      0.026
   4    3   11    6    179.974
  17    3   11    1    179.974
  17    3   11    6      0.026
   3    4    7    9    179.974
   3    4    7   18      0.026
   8    4    7    9      0.026
   8    4    7   18    179.974
   3    4    8   10    179.974
   3    4    8   19      0.026
   7    4    8   10      0.026
   7    4    8   19    179.974
  10    5    9    7      0.026
  10    5    9   20    179.974
  12    5    9    7    179.974
  12    5    9   20      0.026
   9    5   10    8      0.026
   9    5   10   21    179.974
  12    5   10    8    179.974
  12    5   10   21      0.026
   9    5   12   22      0.026
   9    5   12   23    180.000
   9    5   12   24    179.974
  10    5   12   22    179.974
  10    5   12   23    180.000
  10    5   12   24      0.026
  13    6   11    1      0.026
  13    6   11    3    179.974
  15    6   11    1    179.974
  15    6   11    3      0.026
  16    6   11    1    179.974
  16    6   11    3      0.026
  11    6   13    2      0.026
  11    6   13   14    179.974
  15    6   13    2    179.974
  15    6   13   14      0.026
  16    6   13    2    179.974
  16    6   13   14      0.026
   4    7    9    5      0.026
   4    7    9   20    179.974
  18    7    9    5    179.974
  18    7    9   20      0.026
   4    8   10    5      0.026
   4    8   10   21    179.974
  19    8   10    5    179.974
  19    8   10   21      0.026
   2   13   14   25      0.026
   2   13   14   26    180.000
   2   13   14   27    179.974
   6   13   14   25    179.974
   6   13   14   26    180.000
   6   13   14   27      0.026