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

5-bromo-2H-3,1-benzoxazine-2,4(1H)-dione ID: BBC/416
CAS:77603-45-3
Supplier:Aronis

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SMILES:c1(=O)oc(=O)[nH]c2c1c(Br)ccc2	
FORMULA: C8H4BrNO3
MASS: 242.0263
EXACT MASS: 240.9374550
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    1.3380     0.0000 
   C   3    1.3272     2.3125     0.0000 
   C   4    2.3169     1.3417     2.6735     0.0000 
   N   5    2.6750     2.3200     2.3220     1.3350     0.0000 
   C   6    2.3066     2.6664     1.3417     2.3042     1.3313     0.0000 
   O   7    1.3208     2.2989     2.2926     3.5224     3.9958     3.5156 
   C   8    2.2958     3.5196     1.3194     3.9929     3.5242     2.3056 
   O   9    3.5261     2.3055     4.0002     1.3267     2.3085     3.5197 
  Br  10    2.6466     3.9846     2.2869     4.7946     4.6090     3.5157 
   C  11    3.5188     3.9971     2.3086     3.5212     2.3041     1.3307 
   C  12    3.9791     4.7917     2.6519     4.6000     3.5105     2.2958 
   C  13    3.5016     4.6000     2.2875     4.7905     3.9883     2.6570 

              O   7      C   8      O   9     Br  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6528     0.0000 
   O   9    4.6044     5.3196     0.0000 
  Br  10    2.2958     1.3250     6.0890     0.0000 
   C  11    4.6012     2.6584     4.6125     3.9834     0.0000 
   C  12    4.7825     2.2994     5.7913     3.5117     1.3200     0.0000 
   C  13    3.9707     1.3179     6.0891     2.2885     2.3029     1.3375 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.3509198595
   O   2   -0.3714692972
   C   3    0.1001197394
   C   4    0.4430048231
   N   5   -0.1741155151
   C   6    0.0943253284
   O   7   -0.2442944219
   C   8    0.0422801254
   O   9   -0.2206467832
  Br  10   -0.0487369108
   C  11    0.0195519749
   C  12    0.0020578764
   C  13    0.0070032012


BOND ANGLES
   2    1    3   O2  Car  Car    120.376
   2    1    7   O2  Car   O2    119.678
   3    1    7  Car  Car   O2    119.946
   1    2    4  Car   O2  Car    119.678
   1    3    6  Car  Car  Car    119.591
   1    3    8  Car  Car  Car    120.330
   6    3    8  Car  Car  Car    120.079
   2    4    9   O2  Car   O2    119.541
   2    4    5   O2  Car  Nar    120.164
   5    4    9  Nar  Car   O2    120.295
   4    5    6  Car  Nar  Car    119.580
   3    6    5  Car  Car  Nar    120.610
   5    6   11  Nar  Car  Car    119.887
   3    6   11  Car  Car  Car    119.503
   3    8   10  Car  Car   Br    119.724
   3    8   13  Car  Car  Car    120.304
  10    8   13   Br  Car  Car    119.971
   6   11   12  Car  Car  Car    120.017
  11   12   13  Car  Car  Car    120.126
   8   13   12  Car  Car  Car    119.971


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