Sign In Join Free

Products Information

2-Nitropyridine-4-carboxylic acid
2-Nitropyridine-4-carboxylic acid ID: B187172
CAS:33225-74-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c1nc(cc(c1)C(=O)O)[N+](=O)[O-]	
FORMULA: C6H4N2O4
MASS: 168.1070
EXACT MASS: 168.0171066
INTERATOMIC DISTANCES

              C   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.7441     0.0000 
   C   3    1.2873     0.7433     0.0000 
   C   4    1.4876     1.2896     0.7450     0.0000 
   C   5    1.2856     1.4883     1.2904     0.7472     0.0000 
   C   6    0.7407     1.2869     1.4864     1.2891     0.7420     0.0000 
   C   7    1.9642     2.2311     1.9693     1.2902     0.7428     1.2867 
   O   8    2.5728     2.6819     2.2336     1.4887     1.2872     1.9654 
   O   9    2.2261     2.6793     2.5756     1.9680     1.2852     1.4854 
   N  10    1.9649     1.2856     0.7416     1.2870     1.9685     2.2280 
   O  11    2.2306     1.4865     1.2858     1.9656     2.5762     2.6788 
   O  12    2.5771     1.9693     1.2898     1.4873     2.2345     2.6818 

              C   7      O   8      O   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.7427     0.0000 
   O   9    0.7417     1.2853     0.0000 
   N  10    2.5773     2.6846     3.2401     0.0000 
   O  11    3.2411     3.4088     3.8615     0.7409     0.0000 
   O  12    2.6848     2.5811     3.4092     0.7478     1.2873     0.0000 




ATOMIC CHARGES
   C   1    0.1052265741
   N   2   -0.1791467714
   C   3    0.3767589349
   C   4    0.1036635488
   C   5    0.0891441533
   C   6    0.0276740997
   C   7    0.3880601170
   O   8   -0.2405477557
   O   9   -0.2405477557
   N  10    0.1012281711
   O  11   -0.5746672788
   O  12    0.0431539629


BOND ANGLES
   2    1    6  Nar  Car  Car    120.161
   1    2    3  Car  Nar  Car    119.867
   2    3   10  Nar  Car  Ntr    119.944
   4    3   10  Car  Car  Ntr    119.946
   2    3    4  Nar  Car  Car    120.110
   3    4    5  Car  Car  Car    119.716
   4    5    6  Car  Car  Car    119.903
   4    5    7  Car  Car  Cac    119.971
   6    5    7  Car  Car  Cac    120.126
   1    6    5  Car  Car  Car    120.243
   5    7    8  Car  Cac O.co2    120.105
   5    7    9  Car  Cac O.co2    119.939
   8    7    9 O.co2  Cac O.co2    119.957
   3   10   11  Car  Ntr   O-    120.308
   3   10   12  Car  Ntr   O2    119.992
  11   10   12   O-  Ntr   O2    119.700


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