Sign In Join Free

Products Information

6-Nitrobicyclo[2.2.1]hept-2-ene
6-Nitrobicyclo[2.2.1]hept-2-ene ID: API-42710
CAS:874-44-2
Supplier:APIchem

Get a quote


SMILES:[O-][N+](=O)C1C2CC(C1)C=C2	ChemMol.com
FORMULA: C7H9NO2
MASS: 139.1519
EXACT MASS: 139.0633285
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    3.7003     2.9653     2.7979     0.0000 
   C   5    4.5300     3.9525     3.6956     1.0001     0.0000 
   C   6    1.7320     1.7320     1.0000     2.0000     2.7980     0.0000 
   C   7    4.8541     4.6914     4.1968     2.0063     1.2280     3.2043 
   C   8    2.2128     2.7104     1.8478     2.2361     2.7229     1.0001 
   C   9    5.0081     3.6568     4.0089     1.9829     2.3345     3.5723 
   C  10    5.6029     4.4366     4.6241     2.1010     1.9829     4.0090 
   H  11    3.4006     2.4443     2.4377     0.6199     1.5996     1.8133 
   H  12    4.1225     3.3936     3.2309     0.4364     0.6200     2.4092 
   H  13    1.2963     1.9143     0.9538     2.5837     3.3134     0.6199 
   H  14    5.4740     5.2750     4.8090     2.4861     1.5717     3.8194 
   H  15    4.6555     4.7174     4.1062     2.3138     1.7252     3.1074 
   H  16    2.6872     3.3281     2.4440     2.5383     2.8142     1.6190 
   H  17    1.8090     2.7008     1.7316     2.8120     3.3416     1.1954 
   H  18    5.1441     3.6520     4.1485     2.4829     2.9351     3.8512 
   H  19    6.2228     5.0398     5.2438     2.6902     2.4367     4.6227 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.7229     0.0000 
   C   9    3.5588     4.1119     0.0000 
   C  10    3.1033     4.3363     1.0001     0.0000 
   H  11    2.6190     2.3238     1.7969     2.2103     0.0000 
   H  12    1.7668     2.5438     1.9165     1.8301     0.9906     0.0000 
   H  13    3.5596     0.9539     4.1911     4.6207     2.4317     2.9770 
   H  14    0.6200     3.3363     3.8031     3.1993     3.1060     2.1770 
   H  15    0.6199     2.4557     4.0472     3.6721     2.8898     2.1708 
   H  16    2.5347     0.6200     4.4932     4.5986     2.7487     2.7698 
   H  17    3.3061     0.6200     4.6239     4.9114     2.8271     3.1417 
   H  18    4.1626     4.4962     0.6199     1.5221     2.1798     2.4788 
   H  19    3.4519     4.9175     1.4839     0.6199     2.8288     2.3846 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    4.1795     0.0000 
   H  15    3.3645     1.0298     0.0000 
   H  16    1.5129     3.1176     2.1463     0.0000 
   H  17    0.7865     3.9120     2.9880     0.8924     0.0000 
   H  18    4.4590     4.4207     4.6346     4.9260     4.9665     0.0000 
   H  19    5.2322     3.4462     4.0498     5.1498     5.5017     1.8758 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.5815268697
   O   2    0.0346733933
   N   3    0.0416596294
   C   4    0.0454486531
   C   5   -0.0159131605
   C   6    0.2236509888
   C   7   -0.0339775443
   C   8    0.0219711091
   C   9   -0.0781638116
   C  10   -0.0841169733
   H  11    0.0409808585
   H  12    0.0345285250
   H  13    0.1130178126
   H  14    0.0278700023
   H  15    0.0278700023
   H  16    0.0337204157
   H  17    0.0337204157
   H  18    0.0573990471
   H  19    0.0571875063


BOND ANGLES
   1    3    2   O-  Ntr   O2    120.001
   1    3    6   O-  Ntr   C3    119.999
   2    3    6   O2  Ntr   C3    120.001
   6    4    7   C3   C3   C3    106.222
   6    4    9   C3   C3   C2    127.502
   6    4   11   C3   C3   HC     63.756
   7    4    9   C3   C3   C2    126.276
   7    4   11   C3   C3   HC    169.978
   9    4   11   C2   C3   HC     63.746
   7    5    8   C3   C3   C3     76.968
   7    5   10   C3   C3   C2    149.356
   7    5   12   C3   C3   HC    143.809
   8    5   10   C3   C3   C2    133.676
   8    5   12   C3   C3   HC     66.841
  10    5   12   C2   C3   HC     66.836
   3    6    4  Ntr   C3   C3    134.999
   3    6    8  Ntr   C3   C3    135.003
   3    6   13  Ntr   C3   HC     67.502
   4    6    8   C3   C3   C3     89.999
   4    6   13   C3   C3   HC    157.499
   8    6   13   C3   C3   HC     67.501
   4    7    5   C3   C3   C3     23.080
   4    7   14   C3   C3   HC    135.384
   4    7   15   C3   C3   HC    112.302
   5    7   14   C3   C3   HC    112.305
   5    7   15   C3   C3   HC    135.382
  14    7   15   HC   C3   HC    112.314
   5    8    6   C3   C3   C3     83.827
   5    8   16   C3   C3   HC     92.054
   5    8   17   C3   C3   HC    175.883
   6    8   16   C3   C3   HC    175.881
   6    8   17   C3   C3   HC     92.056
  16    8   17   HC   C3   HC     92.063
   4    9   10   C3   C2   C2     82.499
   4    9   18   C3   C2   HC    138.750
  10    9   18   C2   C2   HC    138.751
   5   10    9   C3   C2   C2     97.501
   5   10   19   C3   C2   HC    131.250
   9   10   19   C2   C2   HC    131.249


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


CHIRAL ATOMS
  18    9   10   19      0.026
  18    9   10   19      0.026
  18    9   10   19      0.026