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2-Methyl-1-nitronaphthalene
2-Methyl-1-nitronaphthalene ID: API-42748
CAS:881-03-8
Supplier:APIchem

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SMILES:[O-][N+](=O)c1c2c(ccc1C)cccc2	ChemMol.com
FORMULA: C11H9NO2
MASS: 187.1947
EXACT MASS: 187.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    1.0000     1.0001     0.0000 
   C   4    2.6458     2.0000     1.7321     0.0000 
   C   5    3.4641     3.0000     2.6458     1.0000     0.0000 
   C   6    1.7320     1.7321     1.0000     1.0001     1.7321     0.0000 
   C   7    2.0000     2.6458     1.7320     1.7321     2.0000     1.0000 
   C   8    3.6055     3.6056     3.0000     1.7321     1.0001     2.0000 
   C   9    3.0000     3.4641     2.6457     2.0000     1.7321     1.7320 
   C  10    3.0072     1.7164     2.0073     1.0416     1.7761     1.7603 
   C  11    4.4033     3.6459     3.5080     1.7760     1.0416     2.6902 
   C  12    1.7320     3.0000     2.0000     2.6458     3.0000     1.7320 
   C  13    4.0488     2.6753     3.0490     1.8001     2.0693     2.7088 
   C  14    4.6477     3.5164     3.6691     2.0693     1.8001     3.0694 
   H  15    4.2100     4.2101     3.6200     2.2901     1.4158     2.6200 
   H  16    3.3533     4.0130     3.1407     2.6200     2.2901     2.2900 
   H  17    2.7518     1.2251     1.7865     1.4559     2.3300     1.8711 
   H  18    4.9111     4.2482     4.0532     2.3299     1.4558     3.1811 
   H  19    2.3520     3.5505     2.5557     2.9083     3.0634     2.1114 
   H  20    1.8396     3.3533     2.3715     3.2380     3.6200     2.2900 
   H  21    1.1120     2.4825     1.4955     2.5121     3.0635     1.5200 
   H  22    4.3962     2.8696     3.4079     2.3593     2.6893     3.2062 
   H  23    5.2588     4.0699     4.2751     2.6893     2.3593     3.6893 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    2.6799     2.6903     3.0416     0.0000 
   C  11    3.0415     1.7603     2.6799     2.0693     0.0000 
   C  12    1.0000     2.6457     1.7320     3.4922     4.0415     0.0000 
   C  13    3.5322     3.0694     3.6767     1.0417     1.8001     4.4241 
   C  14    3.6767     2.7088     3.5322     1.8002     1.0416     4.6536 
   H  15    2.2901     0.6200     1.4158     3.1851     1.8548     3.1407 
   H  16    1.4158     1.4157     0.6200     3.6615     3.1709     1.8397 
   H  17    2.8621     3.1812     3.3913     0.6200     2.6893     3.5458 
   H  18    3.3912     1.8710     2.8620     2.6893     0.6200     4.3807 
   H  19    1.1766     2.5121     1.5200     3.8447     4.0864     0.6200 
   H  20    1.6199     3.2379     2.2900     4.0383     4.6615     0.6200 
   H  21    1.1766     2.9083     2.1115     3.2214     4.0912     0.6201 
   H  22    4.0814     3.6893     4.2806     1.4559     2.3593     4.9366 
   H  23    4.2806     3.2062     4.0814     2.3594     1.4558     5.2633 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0416     0.0000 
   H  15    3.4192     2.8838     0.0000 
   H  16    4.2811     4.0793     1.6199     0.0000 
   H  17    1.4560     2.3594     3.7143     4.0041     0.0000 
   H  18    2.3593     1.4559     1.7531     3.2668     3.3093     0.0000 
   H  19    4.7085     4.8098     2.9170     1.4245     3.9775     4.3457 
   H  20    4.9977     5.2637     3.7058     2.2901     4.0364     4.9963 
   H  21    4.2125     4.5768     3.4625     2.3471     3.1770     4.5017 
   H  22    0.6200     1.4558     4.0334     4.8890     1.6658     2.8788 
   H  23    1.4558     0.6200     3.2971     4.6048     2.8788     1.6658 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 
   H  22    5.2568     5.4915     4.6771     0.0000 
   H  23    5.4016     5.8754     5.1958     1.6658     0.0000 



ATOMIC CHARGES
   O   1   -0.5760163388
   O   2    0.0414697574
   N   3    0.0805033128
   C   4    0.0594744331
   C   5   -0.0113879487
   C   6    0.2836132621
   C   7    0.0272498035
   C   8   -0.0533607923
   C   9   -0.0518188987
   C  10   -0.0475347234
   C  11   -0.0538168393
   C  12   -0.0332690554
   C  13   -0.0609559646
   C  14   -0.0611612229
   H  15    0.0623751564
   H  16    0.0622482250
   H  17    0.0625741233
   H  18    0.0623643586
   H  19    0.0279647085
   H  20    0.0279647085
   H  21    0.0279647085
   H  22    0.0617789112
   H  23    0.0617763152


BOND ANGLES
   1    3    2   O-  Ntr   O2    120.001
   1    3    6   O-  Ntr  Car    120.001
   2    3    6   O2  Ntr  Car    119.998
   5    4    6  Car  Car  Car    119.998
   5    4   10  Car  Car  Car    120.886
   6    4   10  Car  Car  Car    119.116
   4    5    8  Car  Car  Car    119.998
   4    5   11  Car  Car  Car    120.882
   8    5   11  Car  Car  Car    119.120
   3    6    4  Ntr  Car  Car    119.998
   3    6    7  Ntr  Car  Car    120.001
   4    6    7  Car  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   6    7   12  Car  Car   C3    119.999
   9    7   12  Car  Car   C3    120.001
   5    8    9  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    119.998
   9    8   15  Car  Car   HC    120.001
   7    9    8  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    120.002
   8    9   16  Car  Car   HC    119.998
   4   10   13  Car  Car  Car    119.554
   4   10   17  Car  Car   HC    120.221
  13   10   17  Car  Car   HC    120.225
   5   11   14  Car  Car  Car    119.563
   5   11   18  Car  Car   HC    120.216
  14   11   18  Car  Car   HC    120.221
   7   12   19  Car   C3   HC     90.001
   7   12   20  Car   C3   HC    179.974
   7   12   21  Car   C3   HC     90.004
  19   12   20   HC   C3   HC     90.000
  19   12   21   HC   C3   HC    179.974
  20   12   21   HC   C3   HC     89.995
  10   13   14  Car  Car  Car    119.560
  10   13   22  Car  Car   HC    120.215
  14   13   22  Car  Car   HC    120.225
  11   14   13  Car  Car  Car    119.555
  11   14   23  Car  Car   HC    120.220
  13   14   23  Car  Car   HC    120.225


TORSION ANGLES
   1    3    6    4    179.974
   1    3    6    7      0.026
   2    3    6    4      0.026
   2    3    6    7    179.974
   6    4    5    8      0.026
   6    4    5   11    179.974
  10    4    5    8    179.974
  10    4    5   11      0.026
   5    4    6    3    179.974
   5    4    6    7      0.026
  10    4    6    3      0.026
  10    4    6    7    179.974
   5    4   10   13      0.026
   5    4   10   17    179.974
   6    4   10   13    179.974
   6    4   10   17      0.026
   4    5    8    9      0.026
   4    5    8   15    179.974
  11    5    8    9    179.974
  11    5    8   15      0.026
   4    5   11   14      0.026
   4    5   11   18    179.974
   8    5   11   14    179.974
   8    5   11   18      0.026
   3    6    7    9    179.974
   3    6    7   12      0.026
   4    6    7    9      0.026
   4    6    7   12    179.974
   6    7    9    8      0.026
   6    7    9   16    179.974
  12    7    9    8    179.974
  12    7    9   16      0.026
   6    7   12   19    179.974
   6    7   12   20      0.026
   6    7   12   21      0.026
   9    7   12   19      0.026
   9    7   12   20    179.974
   9    7   12   21    179.974
   5    8    9    7      0.026
   5    8    9   16    179.974
  15    8    9    7    179.974
  15    8    9   16      0.026
   4   10   13   14      0.026
   4   10   13   22    179.974
  17   10   13   14    179.974
  17   10   13   22      0.026
   5   11   14   13      0.026
   5   11   14   23    179.974
  18   11   14   13    179.974
  18   11   14   23      0.026
  10   13   14   11      0.026
  10   13   14   23    179.974
  22   13   14   11    179.974
  22   13   14   23      0.026