Sign In Join Free

Products Information

1-nitronaphthalene
1-nitronaphthalene ID: AN-24104
CAS:86-57-7
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:[O-][N+](=O)c1c2c(ccc1)cccc2	6849
FORMULA: C10H7NO2
MASS: 173.1681
EXACT MASS: 173.0476785
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.0000     1.0000     0.0000 
   C   4    2.6457     2.0000     1.7320     0.0000 
   C   5    3.4641     3.0000     2.6457     1.0000     0.0000 
   C   6    1.7320     1.7320     1.0000     1.0000     1.7320     0.0000 
   C   7    3.6055     3.6055     3.0000     1.7320     1.0000     2.0000 
   C   8    3.0072     1.7165     2.0073     1.0417     1.7761     1.7603 
   C   9    4.4033     3.6459     3.5080     1.7760     1.0416     2.6902 
   C  10    2.0000     2.6457     1.7320     1.7320     2.0000     1.0000 
   C  11    3.0000     3.4641     2.6457     2.0000     1.7320     1.7320 
   C  12    4.0488     2.6754     3.0490     1.8002     2.0694     2.7088 
   C  13    4.6477     3.5165     3.6691     2.0694     1.8002     3.0694 
   H  14    4.2100     4.2100     3.6200     2.2901     1.4158     2.6200 
   H  15    2.7518     1.2251     1.7865     1.4559     2.3301     1.8711 
   H  16    4.9111     4.2482     4.0532     2.3300     1.4559     3.1811 
   H  17    1.7732     2.8291     1.8396     2.2900     2.6199     1.4157 
   H  18    3.3533     4.0130     3.1407     2.6199     2.2900     2.2900 
   H  19    4.3962     2.8697     3.4079     2.3594     2.6893     3.2062 
   H  20    5.2588     4.0699     4.2751     2.6893     2.3594     3.6893 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6903     0.0000 
   C   9    1.7603     2.0693     0.0000 
   C  10    1.7320     2.6799     3.0415     0.0000 
   C  11    1.0000     3.0416     2.6799     1.0000     0.0000 
   C  12    3.0694     1.0417     1.8001     3.5322     3.6767     0.0000 
   C  13    2.7088     1.8002     1.0416     3.6767     3.5322     1.0416 
   H  14    0.6200     3.1851     1.8548     2.2901     1.4158     3.4192 
   H  15    3.1812     0.6200     2.6893     2.8621     3.3913     1.4560 
   H  16    1.8710     2.6893     0.6200     3.3912     2.8620     2.3593 
   H  17    2.2900     3.1709     3.6615     0.6200     1.4158     4.0793 
   H  18    1.4157     3.6615     3.1709     1.4158     0.6200     4.2811 
   H  19    3.6893     1.4559     2.3593     4.0814     4.2806     0.6200 
   H  20    3.2062     2.3594     1.4558     4.2806     4.0814     1.4558 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.8838     0.0000 
   H  15    2.3594     3.7143     0.0000 
   H  16    1.4559     1.7531     3.3093     0.0000 
   H  17    4.2811     2.8059     3.2668     4.0041     0.0000 
   H  18    4.0793     1.6199     4.0041     3.2668     1.6200     0.0000 
   H  19    1.4558     4.0334     1.6658     2.8788     4.6048     4.8890 
   H  20    0.6200     3.2971     2.8788     1.6658     4.8890     4.6048 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.6658     0.0000 



ATOMIC CHARGES
   O   1   -0.5760235411
   O   2    0.0414607170
   N   3    0.0802283015
   C   4    0.0592004690
   C   5   -0.0114054772
   C   6    0.2807619291
   C   7   -0.0536098581
   C   8   -0.0475441207
   C   9   -0.0538170647
   C  10    0.0162377383
   C  11   -0.0547551634
   C  12   -0.0609560842
   C  13   -0.0611612243
   H  14    0.0623669387
   H  15    0.0625740050
   H  16    0.0623643577
   H  17    0.0685374895
   H  18    0.0619853621
   H  19    0.0617789107
   H  20    0.0617763152


BOND ANGLES
   1    3    2   O-  Ntr   O2    119.999
   1    3    6   O-  Ntr  Car    120.001
   2    3    6   O2  Ntr  Car    120.001
   5    4    6  Car  Car  Car    120.001
   5    4    8  Car  Car  Car    120.884
   6    4    8  Car  Car  Car    119.116
   4    5    7  Car  Car  Car    120.001
   4    5    9  Car  Car  Car    120.879
   7    5    9  Car  Car  Car    119.120
   3    6    4  Ntr  Car  Car    120.001
   3    6   10  Ntr  Car  Car    120.001
   4    6   10  Car  Car  Car    119.999
   5    7   11  Car  Car  Car    119.999
   5    7   14  Car  Car   HC    120.001
  11    7   14  Car  Car   HC    120.001
   4    8   12  Car  Car  Car    119.556
   4    8   15  Car  Car   HC    120.218
  12    8   15  Car  Car   HC    120.225
   5    9   13  Car  Car  Car    119.566
   5    9   16  Car  Car   HC    120.214
  13    9   16  Car  Car   HC    120.221
   6   10   11  Car  Car  Car    120.001
   6   10   17  Car  Car   HC    119.998
  11   10   17  Car  Car   HC    120.002
   7   11   10  Car  Car  Car    120.001
   7   11   18  Car  Car   HC    119.998
  10   11   18  Car  Car   HC    120.002
   8   12   13  Car  Car  Car    119.560
   8   12   19  Car  Car   HC    120.215
  13   12   19  Car  Car   HC    120.225
   9   13   12  Car  Car  Car    119.555
   9   13   20  Car  Car   HC    120.220
  12   13   20  Car  Car   HC    120.225


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