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2-chloro-2-(4'-cyanophenylhydrazono)acetic acid ethyl ester
2-chloro-2-(4'-cyanophenylhydrazono)acetic acid ethyl ester
ID: BP-12168
Supplier:BroadPharm

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SMILES:C(=N\Nc1ccc(C#N)cc1)(/C(=O)OCC)\Cl	
FORMULA: C11H10ClN3O2
MASS: 251.6690
EXACT MASS: 251.0461543
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.5975     0.0000 
   C   3    0.6010     1.0375     0.0000 
   N   4    3.9292     3.3381     4.3228     0.0000 
   C   5    3.3397     2.7514     3.7472     0.5953     0.0000 
   N   6    1.0375     0.6010     1.5869     2.9959     2.4006     0.0000 
   O   7    1.0398     1.1985     0.6000     4.1966     3.6499     1.7995 
  Cl   8    0.6000     1.0378     1.0398     4.1944     3.5991     1.1985 
   C   9    2.7474     2.1639     3.1738     1.1964     0.6011     1.7995 
   C  10    1.5869     1.0416     2.0791     2.3949     1.7996     0.6010 
   O  11    1.0417     1.5870     0.6011     4.9085     4.3281     2.0792 
   C  12    2.6131     2.0791     3.1166     1.5831     1.0399     1.5869 
   C  13    2.4006     1.8032     2.7514     1.5820     1.0375     1.5891 
   C  14    2.0792     1.5910     2.6173     2.1570     1.5863     1.0417 
   C  15    1.7995     1.2021     2.1639     2.1588     1.5870     1.0398 
   C  16    1.5869     2.0750     1.0375     5.3275     4.7608     2.6131 
   C  17    2.0750     2.6090     1.5829     5.9010     5.3286     3.1125 

              O   7     Cl   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Cl   8    1.5878     0.0000 
   C   9    3.1166     2.9980     0.0000 
   C  10    2.1639     1.7995     1.1985     0.0000 
   O  11    1.0399     1.2021     3.7472     2.6173     0.0000 
   C  12    3.1738     2.7474     0.6000     1.0375     3.6499     0.0000 
   C  13    2.6173     2.7501     0.5974     1.0399     3.3437     1.0377 
   C  14    2.7514     2.1640     1.0377     0.6011     3.1209     0.5974 
   C  15    2.0791     2.1629     1.0375     0.6000     2.7514     1.1985 
   C  16    1.1985     1.7995     4.1972     3.1166     0.5974     4.1541 
   C  17    1.7960     2.1600     4.7567     3.6457     1.0333     4.6804 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.2000     0.0000 
   C  15    0.6011     1.0399     0.0000 
   C  16    3.7472     3.6499     3.1738     0.0000 
   C  17    4.3240     4.1542     3.7431     0.5975     0.0000 



ATOMIC CHARGES
   C   1    0.2329515912
   N   2   -0.1405317463
   C   3    0.3717605743
   N   4   -0.1908306549
   C   5    0.1004142902
   N   6   -0.1161616269
   O   7   -0.2421372833
  Cl   8   -0.0532448669
   C   9    0.0685332953
   C  10    0.0915330093
   O  11   -0.4437548121
   C  12    0.0116658366
   C  13    0.0116658366
   C  14    0.0189403216
   C  15    0.0189403216
   C  16    0.2089728365
   C  17    0.0512830772


BOND ANGLES
   2    1    3   N2   C2   C2    119.917
   2    1    8   N2   C2   Cl    120.140
   3    1    8   C2   C2   Cl    119.944
   1    2    6   C2   N2  Npl    119.917
   1    3    7   C2   C2   O2    119.944
   1    3   11   C2   C2   O3    120.118
   7    3   11   O2   C2   O3    119.939
   4    5    9   N1   C1  Car    179.856
   2    6   10   N2  Npl  Car    120.113
   5    9   12   C1  Car  Car    119.939
   5    9   13   C1  Car  Car    119.917
  12    9   13  Car  Car  Car    120.145
   6   10   14  Npl  Car  Car    120.118
   6   10   15  Npl  Car  Car    119.944
  14   10   15  Car  Car  Car    119.939
   3   11   16   C2   O3   C3    119.917
   9   12   14  Car  Car  Car    120.145
   9   13   15  Car  Car  Car    119.917
  10   14   12  Car  Car  Car    119.917
  10   15   13  Car  Car  Car    119.939
  11   16   17   O3   C3   C3    119.716


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