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5-nitro-2H-3,1-benzoxazine-2,4(1H)-dione

5-nitro-2H-3,1-benzoxazine-2,4(1H)-dione ID: BBC/432
CAS:20829-97-4
Supplier:Aronis

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SMILES:c1(=O)c2c([nH]c(=O)o1)cccc2[N+](=O)[O-]	
FORMULA: C8H4N2O5
MASS: 208.1278
EXACT MASS: 208.0120212
INTERATOMIC DISTANCES

              C   1      C   2      O   3      N   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3214     0.0000 
   O   3    1.3407     2.3043     0.0000 
   N   4    2.6433     2.3004     3.9840     0.0000 
   C   5    2.3106     2.6612     1.3291     4.7909     0.0000 
   N   6    2.6708     2.3097     2.3139     4.6101     1.3401     0.0000 
   C   7    2.3039     1.3334     2.6647     3.5194     2.3083     1.3320 
   C   8    2.2876     1.3263     3.5146     1.3293     3.9875     3.5211 
   O   9    3.9681     3.5126     5.3088     1.3248     6.0869     5.7975 
   O  10    1.3293     2.3004     2.3087     2.2876     3.5220     4.0001 
   O  11    2.2870     2.6544     3.5085     1.3283     4.5976     4.7955 
   O  12    3.5220     3.9869     2.2972     6.0850     1.3257     2.3084 
   C  13    3.5222     2.3110     4.0023     3.9920     3.5338     2.3126 
   C  14    3.5092     2.3043     4.6085     2.3088     4.7975     3.9917 
   C  15    3.9743     2.6529     4.7917     3.5097     4.6085     3.5187 

              C   7      C   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3040     0.0000 
   O   9    4.6059     2.3019     0.0000 
   O  10    3.5211     2.6481     3.4950     0.0000 
   O  11    3.9877     2.2996     2.2961     1.3112     0.0000 
   O  12    3.5203     5.3132     7.3916     4.6059     5.7813     0.0000 
   C  13    1.3376     2.6628     4.7957     4.6113     4.7964     4.6210 
   C  14    2.6598     1.3360     2.6669     3.9841     3.5215     6.0937 
   C  15    2.3002     2.2960     3.9836     4.7806     4.5956     5.7981 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.2984     0.0000 
   C  15    1.3255     1.3167     0.0000 



ATOMIC CHARGES
   C   1    0.3564868616
   C   2    0.1629257045
   O   3   -0.3713383368
   N   4    0.0811916151
   C   5    0.4430085847
   N   6   -0.1739234397
   C   7    0.0998649083
   C   8    0.2976458405
   O   9   -0.5760046025
   O  10   -0.2440843767
   O  11    0.0414845007
   O  12   -0.2206467659
   C  13    0.0199319152
   C  14    0.0755986902
   C  15    0.0078589008


BOND ANGLES
   2    1    3  Car  Car   O2    119.892
   2    1   10  Car  Car   O2    120.418
   3    1   10   O2  Car   O2    119.691
   1    2    7  Car  Car  Car    120.416
   1    2    8  Car  Car  Car    119.529
   7    2    8  Car  Car  Car    120.055
   1    3    5  Car   O2  Car    119.867
   8    4    9  Car  Ntr   O-    120.299
   8    4   11  Car  Ntr   O2    119.836
   9    4   11   O-  Ntr   O2    119.865
   3    5    6   O2  Car  Nar    120.197
   3    5   12   O2  Car   O2    119.829
   6    5   12  Nar  Car   O2    119.974
   5    6    7  Car  Nar  Car    119.507
   2    7   13  Car  Car  Car    119.818
   2    7    6  Car  Car  Nar    120.121
   6    7   13  Nar  Car  Car    120.061
   2    8    4  Car  Car  Ntr    120.054
   4    8   14  Ntr  Car  Car    120.061
   2    8   14  Car  Car  Car    119.885
   7   13   15  Car  Car  Car    119.477
   8   14   15  Car  Car  Car    119.883
  13   15   14  Car  Car  Car    120.881


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