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5-nitro-1H-isoindole-1,3(2H)-dione

5-nitro-1H-isoindole-1,3(2H)-dione ID: BBC/476
CAS:89-40-7
Supplier:Aronis

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SMILES:c1(cc2c(cc1)C(=O)NC2=O)[N+](=O)[O-]	
FORMULA: C8H4N2O4
MASS: 192.1284
EXACT MASS: 192.0171066
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4272     1.6526     0.0000 
   C   4    0.8229     1.4305     0.8241     0.0000 
   C   5    1.6519     1.4313     0.8305     1.4326     0.0000 
   C   6    1.4338     0.8302     1.4318     1.6534     0.8229     0.0000 
   C   7    2.2312     1.5103     2.1171     2.4643     1.3314     0.8228 
   N   8    2.7309     2.1505     2.1507     2.7304     1.3314     1.3314 
   C   9    2.4631     2.1167     1.5105     2.2294     0.8228     1.3313 
   O  10    2.6817     1.8643     2.8758     3.0946     2.1313     1.4682 
   O  11    3.0926     2.8753     1.8642     2.6787     1.4682     2.1312 
   N  12    0.8295     1.4356     2.1837     1.4289     2.4814     2.1930 
   O  13    1.4342     2.1898     2.4764     1.6523     2.9818     2.8681 
   O  14    1.4314     1.6545     2.8586     2.1819     2.9798     2.4846 

              C   7      N   8      C   9      O  10      O  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.8228     0.0000 
   C   9    1.3313     0.8228     0.0000 
   O  10    0.8251     1.4683     2.1313     0.0000 
   O  11    2.1312     1.4681     0.8250     2.9006     0.0000 
   N  12    2.9414     3.5177     3.2913     3.2541     3.9167     0.0000 
   O  13    3.6599     4.1540     3.8042     4.0431     4.3235     0.8250 
   O  14    3.0984     3.7979     3.7386     3.2006     4.4476     0.8250 

              O  13      O  14
              ----------------------
   O  13    0.0000 
   O  14    1.4290     0.0000 



ATOMIC CHARGES
   C   1    0.2902085432
   C   2    0.0799873123
   C   3    0.0110298860
   C   4    0.0754195487
   C   5    0.0603004227
   C   6    0.0659988603
   C   7    0.2719057620
   N   8   -0.1371189619
   C   9    0.2717093993
   O  10   -0.2679138514
   O  11   -0.2679166390
   N  12    0.0809159913
   O  13   -0.5760073353
   O  14    0.0414810619


BOND ANGLES
   2    1    4  Car  Car  Car    120.187
   2    1   12  Car  Car  Ntr    120.098
   4    1   12  Car  Car  Ntr    119.715
   1    2    6  Car  Car  Car    119.771
   4    3    5  Car  Car  Car    119.964
   1    4    3  Car  Car  Car    120.130
   6    5    9  Car  Car   C2    107.992
   3    5    9  Car  Car   C2    132.018
   3    5    6  Car  Car  Car    119.990
   5    6    7  Car  Car   C2    108.000
   2    6    7  Car  Car   C2    132.043
   2    6    5  Car  Car  Car    119.958
   6    7    8  Car   C2  Nam    108.005
   6    7   10  Car   C2   O2    125.992
   8    7   10  Nam   C2   O2    126.002
   7    8    9   C2  Nam   C2    107.991
   5    9    8  Car   C2  Nam    108.012
   8    9   11  Nam   C2   O2    125.994
   5    9   11  Car   C2   O2    125.994
  13   12   14   O-  Ntr   O2    120.000
   1   12   13  Car  Ntr   O-    120.194
   1   12   14  Car  Ntr   O2    119.806


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