Sign In Join Free

Products Information

Ethanol, 2-[(2-nitrophenyl)amino]-
Ethanol, 2-[(2-nitrophenyl)amino]- ID: API-13925
CAS:4926-55-0
Supplier:APIchem

Get a quote


SMILES:OCCNc1c([N+](=O)[O-])cccc1	ChemMol.com
FORMULA: C8H10N2O3
MASS: 182.1766
EXACT MASS: 182.0691422
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.5677     0.0000 
   O   3    4.0000     1.7320     0.0000 
   N   4    2.6457     3.0000     1.7321     0.0000 
   N   5    4.5826     1.0000     1.0000     2.0000     0.0000 
   C   6    3.4641     2.6458     2.0000     1.0000     1.7321     0.0000 
   C   7    1.7320     4.0000     2.6458     1.0000     3.0000     1.7320 
   C   8    4.3589     1.7320     1.7320     1.7321     1.0000     1.0001 
   C   9    3.6055     3.4641     3.0000     1.7320     2.6458     1.0000 
   C  10    1.0000     4.5826     3.0000     1.7320     3.6056     2.6457 
   C  11    5.1962     2.0000     2.6457     2.6458     1.7320     1.7321 
   C  12    4.5826     3.6055     3.6056     2.6457     3.0000     1.7320 
   C  13    5.2915     3.0000     3.4641     3.0000     2.6458     2.0000 
   H  14    2.1828     3.9400     2.8114     1.0813     2.9562     1.4156 
   H  15    1.4155     4.5875     3.2657     1.5968     3.5889     2.1829 
   H  16    2.8292     2.7430     1.2347     0.6201     1.7732     1.4158 
   H  17    3.2069     4.0130     3.3533     1.8396     3.1408     1.4157 
   H  18    1.0813     4.8384     3.1671     2.1828     3.8981     3.1512 
   H  19    1.5968     4.0630     2.4267     1.4155     3.1102     2.4059 
   H  20    5.7415     1.7732     2.8292     3.1408     1.8397     2.2901 
   H  21    4.8212     4.2100     4.2100     3.1407     3.6200     2.2900 
   H  22    5.8808     3.3533     4.0131     3.6200     3.1408     2.6200 
   H  23    0.6200     5.9770     4.3433     3.1407     5.0104     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    1.0000     3.4641     3.0000     0.0000 
   C  11    3.4641     1.0000     2.0000     4.3589     0.0000 
   C  12    3.0000     2.0000     1.0000     4.0000     1.7321     0.0000 
   C  13    3.6055     1.7321     1.7320     4.5826     1.0001     1.0000 
   H  14    0.6200     2.4060     1.4332     1.5967     3.1022     2.4267 
   H  15    0.6200     3.1513     2.1944     1.0812     3.8918     3.1671 
   H  16    1.4158     1.8397     2.2901     1.8397     2.8292     3.1408 
   H  17    1.7732     2.2901     0.6200     2.7431     2.6200     1.4158 
   H  18    1.5967     3.8917     3.5889     0.6200     4.8281     4.5875 
   H  19    1.0812     3.1021     2.9561     0.6200     4.0506     3.9399 
   H  20    4.0130     1.4158     2.6200     4.8708     0.6200     2.2901 
   H  21    3.3533     2.6200     1.4158     4.3433     2.2901     0.6200 
   H  22    4.2100     2.2901     2.2901     5.1927     1.4158     1.4158 
   H  23    2.2901     4.8708     4.2100     1.4158     5.7415     5.1927 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1102     0.0000 
   H  15    3.8982     0.7971     0.0000 
   H  16    3.3533     1.6621     2.0355     0.0000 
   H  17    2.2900     1.1540     1.7992     2.4522     0.0000 
   H  18    5.1245     2.2064     1.6888     2.1355     3.3572     0.0000 
   H  19    4.3997     1.6888     1.4515     1.3414     2.8258     0.7971 
   H  20    1.4158     3.6871     4.4691     3.2380     3.2400     5.3074 
   H  21    1.4157     2.7467     3.4185     3.6739     1.6200     4.9496 
   H  22    0.6200     3.6980     4.4781     3.9665     2.8059     5.7400 
   H  23    5.8808     2.7806     2.0284     3.2380     3.8242     1.2046 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    4.5177     0.0000 
   H  21    4.3562     2.8059     0.0000 
   H  22    5.0188     1.6200     1.6199     0.0000 
   H  23    1.9203     6.2700     5.4400     6.4759     0.0000 



ATOMIC CHARGES
   O   1   -0.3934698041
   O   2   -0.5759892222
   O   3    0.0415037939
   N   4   -0.3364355539
   N   5    0.0815194680
   C   6    0.1053833116
   C   7    0.0324866805
   C   8    0.2936943077
   C   9   -0.0342171904
   C  10    0.0596220201
   C  11    0.0175088421
   C  12   -0.0595945211
   C  13   -0.0552281889
   H  14    0.0483612881
   H  15    0.0483612881
   H  16    0.1463366654
   H  17    0.0638119111
   H  18    0.0572554529
   H  19    0.0572554529
   H  20    0.0685818720
   H  21    0.0618204175
   H  22    0.0619686737
   H  23    0.2094630350


BOND ANGLES
  10    1   23   C3   O3   HO    120.001
   6    4    7  Car  Npl   C3    120.001
   6    4   16  Car  Npl   HC    119.997
   7    4   16   C3  Npl   HC    120.002
   2    5    3   O-  Ntr   O2    120.001
   2    5    8   O-  Ntr  Car    119.999
   3    5    8   O2  Ntr  Car    120.001
   4    6    8  Npl  Car  Car    119.998
   4    6    9  Npl  Car  Car    120.001
   8    6    9  Car  Car  Car    120.001
   4    7   10  Npl   C3   C3    120.001
   4    7   14  Npl   C3   HC     80.004
   4    7   15  Npl   C3   HC    160.002
  10    7   14   C3   C3   HC    159.996
  10    7   15   C3   C3   HC     79.997
  14    7   15   HC   C3   HC     79.999
   5    8    6  Ntr  Car  Car    120.001
   5    8   11  Ntr  Car  Car    120.001
   6    8   11  Car  Car  Car    119.998
   6    9   12  Car  Car  Car    120.001
   6    9   17  Car  Car   HC    119.998
  12    9   17  Car  Car   HC    120.002
   1   10    7   O3   C3   C3    120.001
   1   10   18   O3   C3   HC     80.004
   1   10   19   O3   C3   HC    160.002
   7   10   18   C3   C3   HC    159.996
   7   10   19   C3   C3   HC     79.997
  18   10   19   HC   C3   HC     79.999
   8   11   13  Car  Car  Car    119.998
   8   11   20  Car  Car   HC    120.002
  13   11   20  Car  Car   HC    120.000
   9   12   13  Car  Car  Car    120.001
   9   12   21  Car  Car   HC    120.002
  13   12   21  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    120.001
  11   13   22  Car  Car   HC    119.998
  12   13   22  Car  Car   HC    120.001


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