Molecule FYI-1002036

A

Molecule Summary:

ID: FYI-1002036
Names: NITROBENZENE;
InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
SMILES: C1=CC=C(C=C1)[N+](=O)[O-]

Received at FYIcenter.com on: 2023-01-20

Molecule ID: FYI-1002036 Edit

Molecule Names: NITROBENZENE;

Molecule Structure InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N

Molecule Structure SMILES String: C1=CC=C(C=C1)[N+](=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1002036
FYIcenter.com

 14 14  0     0  0  0  0  0  0999 V2000
    3.7320    1.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002036-3D
FYIcenter.com

 14 14  0     0  0  0  0  0  0999 V2000
    2.3494    1.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3494   -1.0976    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.0000   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3215    0.0000   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    2.1681   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.1680   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.1483    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3143   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.0000    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
$$$$

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2023-01-20, 3649👍, 0💬