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ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydro-3-quinolinecarboxylate

ethyl 7-chloro-1-cyclopropyl-6-nitro-4-oxo-1,4-dihydro-3-quinolinecarboxylate ID: BBC/397
CAS:127625-17-6
Supplier:Aronis

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SMILES:c1(c(=O)c2c(n(c1)C1CC1)cc(c([N+](=O)[O-])c2)Cl)C(=O)OCC	
FORMULA: C15H13ClN2O5
MASS: 336.7271
EXACT MASS: 336.0512992
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.3065     0.0000 
   C   3    2.3041     2.3169     0.0000 
   C   4    2.6642     1.3401     1.3375     0.0000 
   C   5    1.3339     2.6585     1.3158     2.2957     0.0000 
   C   6    1.3250     1.3284     2.6579     2.3041     2.2954     0.0000 
   C   7    4.6041     4.0007     2.3000     2.6606     3.5032     4.7910 
   N   8    5.7982     5.3399     3.5203     3.9998     4.5959     6.0971 
   C   9    3.9934     2.3125     2.3107     1.3293     3.5098     3.5202 
   C  10    3.5155     3.5235     1.3231     2.2999     2.2916     3.9810 
   C  11    3.5313     1.3375     3.5381     2.3169     3.9960     2.3174 
   C  12    4.7944     3.5261     2.6606     2.3000     3.9764     4.6041 
   C  13    1.3356     3.5287     3.5202     3.9997     2.3126     2.3107 
   C  14    4.5052     2.5611     4.8351     3.6312     5.1781     3.1910 
   C  15    4.8420     2.5753     4.5190     3.1929     5.1863     3.6466 
   O  16    6.9083     6.1078     4.6042     4.7969     5.7820     7.0358 
   O  17    6.0839     6.1018     3.9806     4.7942     4.7768     6.6385 
   O  18    2.3125     3.9960     2.2895     3.5155     1.3376     3.5187 
   O  19    2.3029     4.6095     3.9842     4.7971     2.6684     3.5156 
  Cl  20    6.0971     4.6167     3.9935     3.5180     5.3093     5.7982 
   O  21    2.3042     3.9905     4.6083     4.8008     3.5264     2.6621 
   C  22    3.5220     5.3260     5.7992     6.1040     4.6168     3.9977 
   C  23    4.6043     6.0964     6.9084     7.0430     5.8000     4.8004 

              C   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.3392     0.0000 
   C   9    2.3107     3.5369     0.0000 
   C  10    1.3231     2.3043     2.6584     0.0000 
   C  11    4.8121     6.1222     2.6714     4.6168     0.0000 
   C  12    1.3375     2.3236     1.3293     2.2999     4.0007     0.0000 
   C  13    5.7940     6.9083     5.3290     4.6042     4.6281     6.0973 
   C  14    6.0864     7.3780     3.8667     5.9311     1.3143     5.1818 
   C  15    5.2907     6.5070     2.9827     5.4027     1.3293     4.2149 
   O  16    2.3042     1.3314     3.9977     3.5141     6.6691     2.6684 
   O  17    2.3029     1.3209     4.6136     2.6576     7.0521     3.5274 
   O  18    3.9656     4.7675     4.6002     2.6426     5.3335     4.7794 
   O  19    6.0839     7.0253     6.0955     4.7888     5.8092     6.6448 
  Cl  20    2.3128     2.6834     2.3042     3.5180     4.8065     1.3329 
   O  21    6.9083     8.0904     6.0999     5.7944     4.8058     7.0382 
   C  22    8.0876     9.2125     7.4142     6.9084     6.1119     8.3088 
   C  23    9.2084    10.3826     8.3119     8.0822     6.6637     9.3098 

              C  13      C  14      C  15      O  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.4108     0.0000 
   C  15    5.9573     1.3251     0.0000 
   O  16    8.0862     7.8370     6.8015     0.0000 
   O  17    7.0212     8.3471     7.5925     2.3061     0.0000 
   O  18    2.6699     6.5078     6.5143     6.0667     4.5708     0.0000 
   O  19    1.3208     6.6799     7.1305     8.2927     6.8875     2.3167 
  Cl  20    7.4112     5.8268     4.6680     2.3179     4.0042     6.0806 
   O  21    1.3350     5.2828     6.0961     9.2125     8.2927     4.0048 
   C  22    2.3042     6.4961     7.3836    10.3847     9.2932     4.8094 
   C  23    3.5141     6.8004     7.8483    11.5125    10.5352     6.1020 

              O  19     Cl  20      O  21      C  22      C  23
              -------------------------------------------------------
   O  19    0.0000 
  Cl  20    7.9777     0.0000 
   O  21    2.3061     8.3099     0.0000 
   C  22    2.6590     9.5977     1.3356     0.0000 
   C  23    3.9821    10.5609     2.3001     1.3231     0.0000 



ATOMIC CHARGES
   C   1    0.1316024417
   N   2   -0.3275674453
   C   3    0.0611407249
   C   4    0.0641749412
   C   5    0.2048565685
   C   6    0.0855302444
   C   7    0.3005084303
   N   8    0.0818056045
   C   9    0.0348795467
   C  10    0.0808064288
   C  11    0.0856331254
   C  12    0.1282204398
   C  13    0.3458288756
   C  14    0.0244817133
   C  15    0.0244817133
   O  16   -0.5759850998
   O  17    0.0415089745
   O  18   -0.2862442104
   O  19   -0.2447245864
  Cl  20   -0.0757885150
   O  21   -0.4453276651
   C  22    0.2088957602
   C  23    0.0512819891


BOND ANGLES
   5    1    6  Car  Car  Car    119.369
   5    1   13  Car  Car   C2    120.065
   6    1   13  Car  Car   C2    120.566
   4    2    6  Car  Nar  Car    119.415
   6    2   11  Car  Nar   C3    120.751
   4    2   11  Car  Nar   C3    119.835
   5    3   10  Car  Car  Car    120.551
   4    3    5  Car  Car  Car    119.815
   4    3   10  Car  Car  Car    119.634
   2    4    9  Nar  Car  Car    120.063
   2    4    3  Nar  Car  Car    119.835
   3    4    9  Car  Car  Car    120.103
   1    5    3  Car  Car  Car    120.816
   3    5   18  Car  Car   O2    119.280
   1    5   18  Car  Car   O2    119.904
   1    6    2  Car  Car  Nar    120.751
   8    7   10  Ntr  Car  Car    119.891
  10    7   12  Car  Car  Car    119.634
   8    7   12  Ntr  Car  Car    120.475
   7    8   16  Car  Ntr   O-    119.266
   7    8   17  Car  Ntr   O2    119.933
  16    8   17   O-  Ntr   O2    120.801
   4    9   12  Car  Car  Car    119.795
   3   10    7  Car  Car  Car    120.732
   2   11   14  Nar   C3   C3    149.941
   2   11   15  Nar   C3   C3    149.897
  14   11   15   C3   C3   C3     60.162
   9   12   20  Car  Car   Cl    119.885
   7   12    9  Car  Car  Car    120.103
   7   12   20  Car  Car   Cl    120.012
   1   13   19  Car   C2   O2    120.206
   1   13   21  Car   C2   O3    119.265
  19   13   21   O2   C2   O3    120.528
  11   14   15   C3   C3   C3     60.481
  11   15   14   C3   C3   C3     59.357
  13   21   22   C2   O3   C3    119.265
  21   22   23   O3   C3   C3    119.799


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