Molecule FYI-1015351

A

Molecule Summary:

ID: FYI-1015351
Names:
InChIKey: TUCZFHSCMZGDQL-UHFFFAOYSA-N
SMILES: CC(C)(C)OOC(=O)c1cc(Cl)cc(N(=O)=O)c1

Received at FYIcenter.com on: 2025-08-11

Molecule ID: FYI-1015351 Edit

Molecule Structure InChIKey: TUCZFHSCMZGDQL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OOC(=O)c1cc(Cl)cc(N(=O)=O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1015351
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    9.1871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    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
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   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  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 14  2  0  0  0  0
 18  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015351-3D
FYIcenter.com

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.0979    0.8662    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -0.5697    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.0930    2.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.5916    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.4365    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.3611    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212   -2.6083    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863   -3.6349    0.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -2.5632    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2301   -1.3618    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6255   -1.3767    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4914    0.1055    0.3975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3255   -2.5735    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096   -3.7715    0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3376   -5.0392    0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5743   -4.9901    0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6713   -6.0793    0.9648 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -3.7740    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.5475    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834    1.2287    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    0.9301    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878   -0.4792    3.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -1.0967    2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476   -2.1275    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    0.0538    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -1.6082    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.2569    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7178   -0.4074    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4132   -2.5620    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   -4.7077    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  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 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 18 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-08-18, 991👍, 0💬