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1-Allyl-3-amino-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
1-Allyl-3-amino-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204165
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2CC=C)N)[N+](=O)[O-]	
FORMULA: C11H11N3O3
MASS: 233.2233
EXACT MASS: 233.0800412
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4428     0.0000 
   C   3    0.7671     0.4429     0.0000 
   C   4    0.8857     0.7671     0.4430     0.0000 
   C   5    0.7671     0.8857     0.7671     0.4428     0.0000 
   C   6    0.4428     0.7670     0.8857     0.7670     0.4429     0.0000 
   N   7    1.3221     1.1961     0.8091     0.4428     0.7165     1.1355 
   C   8    1.4653     1.4653     1.1534     0.7165     0.7165     1.1534 
   C   9    1.1961     1.3221     1.1355     0.7165     0.4428     0.8091 
   N  10    1.4179     1.6538     1.5510     1.1622     0.7911     0.9776 
   C  11    1.6860     1.4545     1.0147     0.8191     1.1824     1.5761 
   C  12    2.4499     2.1844     1.7419     1.5900     1.9387     2.3443 
   C  13    2.1073     1.8953     1.4569     1.2253     1.5329     1.9543 
   O  14    2.0570     2.0570     1.7196     1.2970     1.2970     1.7196 
   N  15    0.6090     0.9052     1.3231     1.4945     1.3361     0.9240 
   O  16    0.6417     0.5538     0.3618     0.2454     0.4066     0.5840 
   O  17    1.6561     1.6241     2.0304     2.3901     2.4120     2.0815 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.4429     0.0000 
   C   9    0.7166     0.4429     0.0000 
   N  10    1.1809     0.8345     0.4705     0.0000 
   C  11    0.4826     0.8303     1.1873     1.6401     0.0000 
   C  12    1.2230     1.4452     1.8674     2.2779     0.7708     0.0000 
   C  13    0.8192     1.0032     1.4297     1.8352     0.4429     0.4428 
   O  14    0.9288     0.5966     0.9288     1.1163     1.0921     1.4037 
   N  15    1.9309     2.0503     1.7328     1.8508     2.2878     3.0460 
   O  16    0.6871     0.9121     0.8014     1.1952     1.0503     1.8191 
   O  17    2.8192     3.0716     2.8492     3.0541     3.0285     3.6922 

              C  13      O  14      N  15      O  16      O  17
              -------------------------------------------------------
   C  13    0.0000 
   O  14    1.0035     0.0000 
   N  15    2.7136     2.6325     0.0000 
   O  16    1.4661     1.5056     1.2500     0.0000 
   O  17    3.4701     3.6678     1.2500     2.1650     0.0000 



ATOMIC CHARGES
   C   1    0.2898812730
   C   2    0.0765273421
   C   3    0.0209535959
   C   4    0.0524156750
   C   5    0.0236236287
   C   6    0.0741102365
   N   7   -0.2531601178
   C   8    0.2513284899
   C   9    0.1917127274
   N  10   -0.1181820321
   C  11    0.1245006201
   C  12   -0.0031386367
   C  13   -0.0043509118
   O  14   -0.2726003731
   N  15    0.0809049928
   O  16    0.0414809301
   O  17   -0.5760074400


BOND ANGLES
   6    1   15  Car  Car  Ntr    122.111
   2    1    6  Car  Car  Car    119.998
   2    1   15  Car  Car  Ntr    117.890
   1    2    3  Car  Car  Car    120.010
   2    3    4  Car  Car  Car    119.987
   5    4    7  Car  Car  Nam    108.009
   3    4    5  Car  Car  Car    120.003
   3    4    7  Car  Car  Nam    131.987
   4    5    6  Car  Car  Car    119.992
   4    5    9  Car  Car   C3    108.009
   6    5    9  Car  Car   C3    131.999
   1    6    5  Car  Car  Car    120.010
   4    7    8  Car  Nam   C2    107.988
   4    7   11  Car  Nam   C3    124.488
   8    7   11   C2  Nam   C3    127.523
   7    8    9  Nam   C2   C3    108.004
   7    8   14  Nam   C2   O2    125.998
   9    8   14   C3   C2   O2    125.998
   5    9    8  Car   C3   C2    107.988
   8    9   10   C2   C3   N3    132.004
   5    9   10  Car   C3   N3    120.007
   7   11   13  Nam   C3   C2    124.484
  11   13   12   C3   C2   C2    120.990
   1   15   16  Car  Ntr   O2      2.110
   1   15   17  Car  Ntr   O-    122.109
  16   15   17   O2  Ntr   O-    119.999


TORSION ANGLES
   7    4    5    6    179.974
   7    4    5    9      0.026
   3    4    5    6      0.026
   3    4    5    9    179.974
   4    5    6    1      0.026
   9    5    6    1    179.974
   5    6    1   15    179.974
   5    6    1    2      0.026
   5    4    7    8      0.026
   5    4    7   11    179.974
   3    4    7    8    179.974
   3    4    7   11      0.026
   4    7    8    9      0.026
   4    7    8   14    179.974
  11    7    8    9    179.974
  11    7    8   14      0.026
   7    8    9    5      0.026
   7    8    9   10    179.974
  14    8    9    5    179.974
  14    8    9   10      0.026
   8    9    5    4      0.026
   8    9    5    6    179.974
  10    9    5    4    179.974
  10    9    5    6      0.026
   4    7   11   13    179.974
   8    7   11   13      0.026
  12   13   11    7    179.974
   6    1   15   16    179.974
   6    1   15   17    179.974
   2    1   15   16      0.026
   2    1   15   17      0.026
   6    1    2    3      0.026
  15    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4    7    179.974


CHIRAL ATOMS
   2    3    4    7    179.974