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3-pyrrolidin-1-ylbenzaldehyde
3-pyrrolidin-1-ylbenzaldehyde ID: AN-13555
CAS:857283-89-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=Cc1cc(N2CCCC2)ccc1	7164600
FORMULA: C11H13NO
MASS: 175.2270
EXACT MASS: 175.0997140
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    4.3589     0.0000 
   C   3    5.6742     1.6180     0.0000 
   C   4    5.9716     1.6180     1.0000     0.0000 
   C   5    4.6797     1.0000     0.9999     1.6180     0.0000 
   C   6    5.2445     1.0000     1.6180     0.9999     1.6180     0.0000 
   C   7    3.4641     1.0000     2.5876     2.5876     1.7820     1.7820 
   C   8    2.6458     1.7320     3.0608     3.3317     2.0886     2.6767 
   C   9    3.6056     1.7320     3.3317     3.0608     2.6767     2.0886 
   C  10    1.7321     2.6457     4.0553     4.2636     3.0883     3.5129 
   C  11    3.0000     2.6457     4.2636     4.0553     3.5129     3.0883 
   C  12    2.0000     3.0000     4.5663     4.5663     3.6779     3.6779 
   C  13    1.0000     3.4641     4.7031     5.0580     3.7046     4.3965 
   H  14    6.2905     2.1989     0.6200     1.1202     1.6116     2.0014 
   H  15    5.7021     2.0014     0.6200     1.6117     1.1201     2.1989 
   H  16    6.3388     2.0013     1.6116     0.6199     2.1988     1.1201 
   H  17    6.5258     2.1989     1.1202     0.6200     2.0014     1.6116 
   H  18    4.9536     1.1202     2.1989     1.6116     2.0014     0.6201 
   H  19    5.7516     1.6116     2.0014     1.1202     2.1989     0.6200 
   H  20    4.8530     1.6116     1.1202     2.0014     0.6200     2.1989 
   H  21    4.0969     1.1202     1.6116     2.1989     0.6201     2.0014 
   H  22    2.8292     1.8397     2.8743     3.3268     1.8744     2.8379 
   H  23    4.2101     1.8397     3.3268     2.8743     2.8379     1.8744 
   H  24    3.3533     3.1408     4.7469     4.4416     4.0544     3.4493 
   H  25    1.7733     3.6200     5.1830     5.1830     4.2849     4.2849 
   H  26    1.4158     3.5192     4.5839     5.0547     3.5883     4.4964 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  12    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  13    2.6458     1.7321     3.0000     1.0001     2.6458     1.7321 
   H  14    3.1853     3.6807     3.8801     4.6753     4.8338     5.1737 
   H  15    2.8881     3.1768     3.7316     4.1746     4.6109     4.7971 
   H  16    2.8880     3.7316     3.1768     4.6109     4.1746     4.7970 
   H  17    3.1853     3.8801     3.6807     4.8338     4.6753     5.1737 
   H  18    1.5350     2.5190     1.5713     3.2322     2.5633     3.2495 
   H  19    2.2972     3.2402     2.3947     4.0223     3.3785     4.0788 
   H  20    2.2972     2.3947     3.2402     3.3785     4.0223     4.0788 
   H  21    1.5350     1.5713     2.5190     2.5633     3.2322     3.2495 
   H  22    1.4158     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  23    1.4158     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  24    2.2901     2.6200     1.4158     2.2901     0.6201     1.4158 
   H  25    2.6200     2.2901     2.2901     1.4158     1.4158     0.6200 
   H  26    2.8292     1.8397     3.3533     1.4158     3.1408     2.2901 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    5.3160     0.0000 
   H  15    4.7094     0.8298     0.0000 
   H  16    5.4630     1.6169     2.2129     0.0000 
   H  17    5.5924     0.8704     1.6170     0.8297     0.0000 
   H  18    4.1757     2.6163     2.7509     1.6169     2.2129     0.0000 
   H  19    4.9398     2.2380     2.6163     0.8704     1.6169     0.8297 
   H  20    3.8564     1.6169     0.8704     2.6162     2.2380     2.6162 
   H  21    3.1118     2.2129     1.6169     2.7508     2.6163     2.2380 
   H  22    1.8397     3.4826     2.8730     3.8031     3.8172     2.8107 
   H  23    3.6201     3.8172     3.8032     2.8731     3.4826     1.2729 
   H  24    3.1409     5.2947     5.1330     4.4875     5.0588     2.8749 
   H  25    1.8397     5.7918     5.4022     5.4022     5.7918     3.8376 
   H  26    0.6200     5.1808     4.5101     5.5121     5.5489     4.3578 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.7508     0.0000 
   H  21    2.6162     0.8297     0.0000 
   H  22    3.4409     2.0301     1.2729     0.0000 
   H  23    2.0301     3.4409     2.8107     2.8060     0.0000 
   H  24    3.6500     4.5871     3.8137     3.2401     1.6200     0.0000 
   H  25    4.6672     4.6672     3.8376     2.8059     2.8059     1.6200 
   H  26    5.0736     3.6413     2.9723     1.7320     3.9666     3.6740 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    2.4522     0.0000 



ATOMIC CHARGES
   O   1   -0.2956991795
   N   2   -0.3298700287
   C   3   -0.0358126795
   C   4   -0.0358126795
   C   5    0.0122323819
   C   6    0.0122323819
   C   7    0.0303334079
   C   8   -0.0304506724
   C   9   -0.0406219610
   C  10    0.0159252826
   C  11   -0.0593591118
   C  12   -0.0514245816
   C  13    0.1502563230
   H  14    0.0280829088
   H  15    0.0280829088
   H  16    0.0280829088
   H  17    0.0280829088
   H  18    0.0463592555
   H  19    0.0463592555
   H  20    0.0463592555
   H  21    0.0463592555
   H  22    0.0642867191
   H  23    0.0636008000
   H  24    0.0618341295
   H  25    0.0624421503
   H  26    0.1081386607


BOND ANGLES
   5    2    6   C3  Npl   C3    107.997
   5    2    7   C3  Npl  Car    126.001
   6    2    7   C3  Npl  Car    126.001
   4    3    5   C3   C3   C3    108.000
   4    3   14   C3   C3   HC     84.001
   4    3   15   C3   C3   HC    168.001
   5    3   14   C3   C3   HC    167.999
   5    3   15   C3   C3   HC     83.999
  14    3   15   HC   C3   HC     84.001
   3    4    6   C3   C3   C3    108.000
   3    4   16   C3   C3   HC    167.999
   3    4   17   C3   C3   HC     84.001
   6    4   16   C3   C3   HC     84.000
   6    4   17   C3   C3   HC    167.999
  16    4   17   HC   C3   HC     83.999
   2    5    3  Npl   C3   C3    108.001
   2    5   20  Npl   C3   HC    167.992
   2    5   21  Npl   C3   HC     83.996
   3    5   20   C3   C3   HC     84.007
   3    5   21   C3   C3   HC    168.003
  20    5   21   HC   C3   HC     83.996
   2    6    4  Npl   C3   C3    108.001
   2    6   18  Npl   C3   HC     83.996
   2    6   19  Npl   C3   HC    167.992
   4    6   18   C3   C3   HC    168.003
   4    6   19   C3   C3   HC     84.007
  18    6   19   HC   C3   HC     83.996
   2    7    8  Npl  Car  Car    120.001
   2    7    9  Npl  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   7    8   10  Car  Car  Car    120.001
   7    8   22  Car  Car   HC    120.002
  10    8   22  Car  Car   HC    119.997
   7    9   11  Car  Car  Car    120.001
   7    9   23  Car  Car   HC    120.002
  11    9   23  Car  Car   HC    119.997
   8   10   12  Car  Car  Car    120.001
   8   10   13  Car  Car   C2    119.998
  12   10   13  Car  Car   C2    120.001
   9   11   12  Car  Car  Car    120.001
   9   11   24  Car  Car   HC    119.997
  12   11   24  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    119.999
  10   12   25  Car  Car   HC    120.001
  11   12   25  Car  Car   HC    120.001
   1   13   10   O2   C2  Car    119.998
   1   13   26   O2   C2   HC    120.002
  10   13   26  Car   C2   HC    120.000


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