Molecule FYI-1014189

A

Molecule Summary:

ID: FYI-1014189
Names:
InChIKey: QLEBZIZHWBHSLS-UHFFFAOYSA-N
SMILES: CC(C)[N+](=O)c2ccc([N+](=O)c1ccccc1)cc2

Received at FYIcenter.com on: 2025-03-10

Molecule ID: FYI-1014189 Edit

Molecule Structure InChIKey: QLEBZIZHWBHSLS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)[N+](=O)c2ccc([N+](=O)c1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014189
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
  4 18  2  0  0  0  0
 11 19  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014189-3D
FYIcenter.com

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.1286    0.7628   -2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.9937   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    1.1853   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.2275   -1.3947 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4165   -1.2773   -1.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -0.2350   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -1.1103   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -1.1516   -1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722   -0.3030   -2.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031   -0.3082   -2.5139 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8483   -0.1276   -3.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   -0.4928   -1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447   -1.1295   -1.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474   -1.3316   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647   -0.8978    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -0.2447    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845   -0.0300   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.5501   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.5840   -2.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771    1.6313   -2.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -0.1145   -2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    0.6053   -3.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    1.8647   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    0.2733    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    1.9689   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    1.4894    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -1.7721   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603   -1.8524   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -1.4676   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726   -1.8270   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3453   -1.0622    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535    0.1003    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.4980    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6496    1.1822   -3.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    1.2360   -3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
$$$$

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