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1,4-Dihydro-6-nitroquinoxaline-2,3-dione
1,4-Dihydro-6-nitroquinoxaline-2,3-dione ID: API-45612
CAS:2379-56-8
Supplier:APIchem

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SMILES:Oc1c(O)nc2cc(ccc2n1)[N+](=O)[O-]	ChemMol.com
FORMULA: C8H5N3O4
MASS: 207.1430
EXACT MASS: 207.0280057
INTERATOMIC DISTANCES

              O   1      C   2      C   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.4290     0.8250     0.0000 
   O   4    1.6500     1.4290     0.8250     0.0000 
   N   5    2.1827     1.4289     0.8249     1.4289     0.0000 
   C   6    2.4750     1.6500     1.4289     2.1827     0.8250     0.0000 
   C   7    3.3000     2.4750     2.1827     2.8579     1.4290     0.8250 
   C   8    3.7807     2.9746     2.8579     3.5961     2.1828     1.4290 
   C   9    3.5961     2.8579     2.9746     3.7807     2.4751     1.6501 
   C  10    2.8579     2.1827     2.4750     3.3000     2.1828     1.4290 
   C  11    2.1827     1.4289     1.6500     2.4750     1.4290     0.8250 
   N  12    1.4289     0.8249     1.4289     2.1827     1.6500     1.4290 
   N  13    4.5934     3.7806     3.5960     4.2868     2.8579     2.1827 
   O  14    4.9500     4.1250     3.7806     4.3655     2.9746     2.4750 
   O  15    5.1521     4.3655     4.2868     5.0183     3.5961     2.8579 

              C   7      C   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.4290     0.8250     0.0000 
   C  10    1.6500     1.4290     0.8250     0.0000 
   C  11    1.4290     1.6501     1.4290     0.8250     0.0000 
   N  12    2.1828     2.4751     2.1828     1.4290     0.8250     0.0000 
   N  13    1.4289     0.8249     1.4289     2.1827     2.4750     3.3000 
   O  14    1.6500     1.4289     2.1827     2.8579     2.9746     3.7806 
   O  15    2.1827     1.4289     1.6500     2.4750     2.9746     3.7807 

              N  13      O  14      O  15
              ---------------------------------
   N  13    0.0000 
   O  14    0.8250     0.0000 
   O  15    0.8250     1.4290     0.0000 



ATOMIC CHARGES
   O   1   -0.2598622150
   C   2    0.3373281435
   C   3    0.3373305154
   O   4   -0.2598622043
   N   5   -0.2019999555
   C   6    0.1084715412
   C   7    0.0959574923
   C   8    0.2916694091
   C   9    0.0769179365
   C  10    0.0270476268
   C  11    0.1027605392
   N  12   -0.2022024682
   N  13    0.0809687445
   O  14   -0.5760068182
   O  15    0.0414817127


BOND ANGLES
   1    2    3   O3  Car  Car    119.999
   1    2   12   O3  Car  Nar    119.999
   3    2   12  Car  Car  Nar    120.002
   2    3    4  Car  Car   O3    119.999
   2    3    5  Car  Car  Nar    120.002
   4    3    5   O3  Car  Nar    119.999
   3    5    6  Car  Nar  Car    119.999
   5    6    7  Nar  Car  Car    120.002
   5    6   11  Nar  Car  Car    119.999
   7    6   11  Car  Car  Car    119.999
   6    7    8  Car  Car  Car    120.002
   7    8    9  Car  Car  Car    119.999
   7    8   13  Car  Car  Ntr    119.999
   9    8   13  Car  Car  Ntr    120.002
   8    9   10  Car  Car  Car    119.999
   9   10   11  Car  Car  Car    120.002
   6   11   10  Car  Car  Car    119.999
  10   11   12  Car  Car  Nar    120.002
   6   11   12  Car  Car  Nar    119.999
   2   12   11  Car  Nar  Car    119.999
   8   13   14  Car  Ntr   O-    120.002
   8   13   15  Car  Ntr   O2    119.999
  14   13   15   O-  Ntr   O2    119.999


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