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7-nitro-3,4-dihydro-2H-1,5-benzodioxepine
7-nitro-3,4-dihydro-2H-1,5-benzodioxepine ID: AN-13337
CAS:78288-94-5
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCCOc2c1cc([N+](=O)[O-])cc2	5214498
FORMULA: C9H9NO4
MASS: 195.1721
EXACT MASS: 195.0531578
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.2470     0.0000 
   O   3    4.3549     4.6190     0.0000 
   O   4    3.5580     4.6643     1.7320     0.0000 
   N   5    3.4473     4.0603     1.0000     1.0000     0.0000 
   C   6    1.8019     1.8019     5.7470     5.2563     4.9615     0.0000 
   C   7    1.0000     2.2469     5.3020     4.5576     4.4225     0.9999 
   C   8    2.2470     1.0000     5.4783     5.2977     4.8218     1.0000 
   C   9    1.0000     1.8019     3.5322     3.0660     2.7152     2.2469 
   C  10    1.8019     1.0000     3.6785     3.6672     3.0693     2.2469 
   C  11    1.6782     2.7323     2.6864     2.0246     1.7701     3.2535 
   C  12    2.7324     1.6782     3.0659     3.5321     2.7151     3.2535 
   C  13    2.6512     3.0609     1.7321     1.7321     1.0000     4.0244 
   C  14    3.0609     2.6512     2.0246     2.6864     1.7701     4.0244 
   H  15    2.0319     2.4219     6.2090     5.5813     5.3773     0.6199 
   H  16    2.4219     2.0318     6.2743     5.8549     5.5226     0.6200 
   H  17    1.0528     2.8184     5.3813     4.4456     4.4486     1.5816 
   H  18    1.5817     2.6778     5.9154     5.1172     5.0253     1.0528 
   H  19    2.6779     1.5817     6.0979     5.8820     5.4323     1.0529 
   H  20    2.8185     1.0528     5.6717     5.6637     5.1011     1.5817 
   H  21    1.7511     3.2407     2.8754     1.8116     1.8858     3.4940 
   H  22    3.2408     1.7511     3.4292     4.0840     3.2148     3.4941 
   H  23    3.6806     3.1311     1.8116     2.8754     1.8858     4.6024 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8019     0.0000 
   C   9    1.8019     2.2470     0.0000 
   C  10    2.2469     1.8019     1.0000     0.0000 
   C  11    2.6541     3.2822     1.0416     1.7760     0.0000 
   C  12    3.2822     2.6541     1.7761     1.0417     2.0693     0.0000 
   C  13    3.5770     3.8304     1.8001     2.0693     1.0416     1.8001 
   C  14    3.8303     3.5770     2.0693     1.8001     1.8000     1.0416 
   H  15    1.0528     1.5816     2.6777     2.8184     3.6277     3.8418 
   H  16    1.5816     1.0528     2.8184     2.6777     3.8418     3.6277 
   H  17    0.6200     2.4219     2.0318     2.6777     2.6949     3.6820 
   H  18    0.6201     2.0319     2.4219     2.8184     3.2552     3.8596 
   H  19    2.0319     0.6201     2.8185     2.4219     3.8596     3.2552 
   H  20    2.4219     0.6200     2.6778     2.0319     3.6820     2.6949 
   H  21    2.7488     3.6768     1.4559     2.3300     0.6200     2.6893 
   H  22    3.6768     2.7488     2.3301     1.4559     2.6893     0.6200 
   H  23    4.4446     4.0931     2.6893     2.3594     2.3593     1.4559 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   H  15    4.4773     4.5663     0.0000 
   H  16    4.5664     4.4773     0.7731     0.0000 
   H  17    3.6946     4.1011     1.4597     2.1172     0.0000 
   H  18    4.1933     4.4439     0.7241     1.4597     0.7731     0.0000 
   H  19    4.4439     4.1933     1.4597     0.7241     2.6303     2.0779 
   H  20    4.1011     3.6947     2.1172     1.4597     3.0419     2.6303 
   H  21    1.4558     2.3593     3.7811     4.1055     2.6469     3.3058 
   H  22    2.3594     1.4559     4.1055     3.7811     4.1319     4.2196 
   H  23    1.4559     0.6201     5.1573     5.0309     4.7211     5.0562 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.7731     0.0000 
   H  21    4.2196     4.1319     0.0000 
   H  22    3.3058     2.6469     3.3093     0.0000 
   H  23    4.7015     4.1499     2.8788     1.6658     0.0000 



ATOMIC CHARGES
   O   1   -0.4879651465
   O   2   -0.4881836853
   O   3   -0.5760380485
   O   4    0.0414425092
   N   5    0.0797211493
   C   6    0.0156587722
   C   7    0.0928478377
   C   8    0.0928436453
   C   9    0.1683333450
   C  10    0.1623353390
   C  11    0.0608622708
   C  12   -0.0098824380
   C  13    0.2768663311
   C  14    0.0192798873
   H  15    0.0330876066
   H  16    0.0330876066
   H  17    0.0697450512
   H  18    0.0697450512
   H  19    0.0697450340
   H  20    0.0697450340
   H  21    0.0723541521
   H  22    0.0657334690
   H  23    0.0686352264


BOND ANGLES
   7    1    9   C3   O3  Car    128.565
   8    2   10   C3   O3  Car    128.571
   3    5    4   O-  Ntr   O2    119.992
   3    5   13   O-  Ntr  Car    120.006
   4    5   13   O2  Ntr  Car    120.001
   7    6    8   C3   C3   C3    128.569
   7    6   15   C3   C3   HC     77.148
   7    6   16   C3   C3   HC    154.293
   8    6   15   C3   C3   HC    154.283
   8    6   16   C3   C3   HC     77.138
  15    6   16   HC   C3   HC     77.145
   1    7    6   O3   C3   C3    128.579
   1    7   17   O3   C3   HC     77.138
   1    7   18   O3   C3   HC    154.279
   6    7   17   C3   C3   HC    154.283
   6    7   18   C3   C3   HC     77.143
  17    7   18   HC   C3   HC     77.140
   2    8    6   O3   C3   C3    128.571
   2    8   19   O3   C3   HC    154.284
   2    8   20   O3   C3   HC     77.144
   6    8   19   C3   C3   HC     77.145
   6    8   20   C3   C3   HC    154.286
  19    8   20   HC   C3   HC     77.140
   1    9   10   O3  Car  Car    128.573
   1    9   11   O3  Car  Car    110.548
  10    9   11  Car  Car  Car    120.879
   2   10    9   O3  Car  Car    128.573
   2   10   12   O3  Car  Car    110.543
   9   10   12  Car  Car  Car    120.884
   9   11   13  Car  Car  Car    119.563
   9   11   21  Car  Car   HC    120.214
  13   11   21  Car  Car   HC    120.223
  10   12   14  Car  Car  Car    119.554
  10   12   22  Car  Car   HC    120.218
  14   12   22  Car  Car   HC    120.228
   5   13   11  Ntr  Car  Car    120.223
   5   13   14  Ntr  Car  Car    120.219
  11   13   14  Car  Car  Car    119.558
  12   14   13  Car  Car  Car    119.563
  12   14   23  Car  Car   HC    120.217
  13   14   23  Car  Car   HC    120.221


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