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3-[(3,6-dioxo-1,4-cyclohexadien-1-yl)(phenyl)amino]propanenitrile

3-[(3,6-dioxo-1,4-cyclohexadien-1-yl)(phenyl)amino]propanenitrile ID: BBC/381
CAS:33253-67-7
Supplier:Aronis

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SMILES:C1(=CC(=O)C=CC1=O)N(c1ccccc1)CCC#N	
FORMULA: C15H12N2O2
MASS: 252.2680
EXACT MASS: 252.0898776
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3333     0.0000 
   N   3    1.3350     2.3127     0.0000 
   C   4    1.3272     2.3034     2.3042     0.0000 
   C   5    2.3000     2.6585     3.5187     1.3272     0.0000 
   N   6    5.3340     4.8128     4.8066     6.6612     7.4186     0.0000 
   C   7    2.3034     1.3272     3.5242     2.6583     2.3034     5.8161 
   C   8    3.9955     3.5304     3.5198     5.3226     6.1008     1.3386 
   C   9    2.6585     2.3000     3.9935     2.3034     1.3333     7.0532 
   C  10    2.3107     3.5301     1.3334     2.6627     3.9899     5.8109 
   O  11    2.2962     3.5143     2.6539     1.3250     2.2962     7.4098 
   O  12    3.5143     2.2962     4.6089     3.9833     3.5143     5.8180 
   C  13    2.6642     2.3209     2.2973     3.9913     4.8024     2.6700 
   C  14    2.3125     2.6735     1.3344     3.5238     4.6125     3.5261 
   C  15    3.5243     4.6162     2.3035     3.9935     5.3207     5.8028 
   C  16    2.6667     4.0000     2.3035     2.3128     3.5243     7.0468 
   C  17    4.0000     5.3333     3.5222     3.5314     4.6162     8.1002 
   C  18    4.6162     5.8098     3.5222     4.8032     6.0991     7.0447 
   C  19    4.8022     6.1051     3.9917     4.6141     5.8001     8.0980 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.6208     0.0000 
   C   9    1.3272     5.8068     0.0000 
   C  10    4.6141     4.6102     4.8001     0.0000 
   O  11    3.9833     6.0899     3.5143     2.3001     0.0000 
   O  12    1.3250     4.8116     2.2962     5.8005     5.3083     0.0000 
   C  13    3.5382     1.3314     4.6209     3.5133     4.7863     4.0121 
   C  14    4.0007     2.3004     4.8036     2.3098     3.9883     4.8033 
   C  15    5.8026     4.7901     6.0991     1.3308     3.5203     6.9124 
   C  16    4.8032     5.7967     4.6162     1.3235     1.3392     6.0977 
   C  17    6.1059     6.9115     5.8098     2.3013     2.3200     7.4112 
   C  18    6.9196     6.0919     7.0458     2.3055     3.9977     8.0948 
   C  19    7.0444     7.0355     6.9175     2.6583     3.5278     8.3080 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3166     0.0000 
   C  15    3.9750     2.6584     0.0000 
   C  16    4.6008     3.5207     2.3000     0.0000 
   C  17    5.7918     4.6111     2.6585     1.3333     0.0000 
   C  18    5.3083     3.9917     1.3333     2.6585     2.3000     0.0000 
   C  19    6.0845     4.7972     2.3055     2.3013     1.3235     1.3308 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.0942490932
   C   2    0.0600886858
   N   3   -0.2831855510
   C   4    0.2093550065
   C   5    0.0466175456
   N   6   -0.1958054650
   C   7    0.1971941492
   C   8    0.0749804847
   C   9    0.0453970718
   C  10    0.0516680881
   O  11   -0.2852341924
   O  12   -0.2865229504
   C  13    0.1271156791
   C  14    0.1117844692
   C  15    0.0148289015
   C  16    0.0148289015
   C  17    0.0012782564
   C  18    0.0012782564
   C  19    0.0000835698


BOND ANGLES
   2    1    3   C2   C2  Npl    120.164
   2    1    4   C2   C2   C2    119.946
   3    1    4  Npl   C2   C2    119.890
   1    2    7   C2   C2   C2    119.946
   1    3   10   C2  Npl  Car    119.984
   1    3   14   C2  Npl   C3    120.068
  10    3   14  Car  Npl   C3    119.948
   1    4    5   C2   C2   C2    120.109
   1    4   11   C2   C2   O2    119.946
   5    4   11   C2   C2   O2    119.946
   4    5    9   C2   C2   C2    119.946
   2    7   12   C2   C2   O2    119.946
   2    7    9   C2   C2   C2    120.109
   9    7   12   C2   C2   O2    119.946
   6    8   13   N1   C1   C3    179.815
   5    9    7   C2   C2   C2    119.946
   3   10   15  Npl  Car  Car    119.675
   3   10   16  Npl  Car  Car    120.217
  15   10   16  Car  Car  Car    120.108
   8   13   14   C1   C3   C3    120.620
   3   14   13  Npl   C3   C3    120.129
  10   15   18  Car  Car  Car    119.855
  10   16   17  Car  Car  Car    120.036
  16   17   19  Car  Car  Car    120.036
  15   18   19  Car  Car  Car    119.855
  17   19   18  Car  Car  Car    120.108


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