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Dichloro-5-ethyl-5-methylhydantoin
Dichloro-5-ethyl-5-methylhydantoin ID: API-30050
CAS:89415-87-2
Supplier:APIchem

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SMILES:ClN1C(CC)(C(=O)N(Cl)C1=O)C	ChemMol.com
FORMULA: C6H8Cl2N2O2
MASS: 211.0459
EXACT MASS: 209.9962829
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.5201     0.0000 
   O   3    3.5201     2.1756     0.0000 
   O   4    2.1756     2.1756     3.5202     0.0000 
   N   5    1.0000     2.5876     2.5876     1.7820     0.0000 
   N   6    2.5876     1.0000     1.7820     1.7821     1.6180     0.0000 
   C   7    1.7820     2.5876     1.7819     2.5876     1.0000     1.6180 
   C   8    1.5992     3.5740     2.5876     3.1963     1.4142     2.5876 
   C   9    2.5876     1.7820     1.0000     2.5876     1.6180     1.0000 
   C  10    2.5876     3.1962     1.5992     3.5741     1.9754     2.3495 
   C  11    1.7820     1.7819     2.5876     1.0001     1.0000     0.9999 
   C  12    2.5492     4.2636     2.7880     4.1702     2.3941     3.3317 
   H  13    0.9807     3.4330     2.8517     2.7118     0.9736     2.4337 
   H  14    1.5783     4.1315     3.2012     3.5036     1.7679     3.1347 
   H  15    2.3489     3.6609     2.2160     3.7118     1.9756     2.7436 
   H  16    3.1436     3.6609     1.7828     4.1888     2.5895     2.8851 
   H  17    2.9398     2.7925     0.9864     3.5409     2.1609     2.0692 
   H  18    2.4705     4.6960     3.3713     4.3360     2.5632     3.7284 
   H  19    3.1538     4.7469     3.0733     4.7794     3.0083     3.8517 
   H  20    2.7681     3.8823     2.2247     4.0926     2.3796     3.0114 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    0.9999     1.9754     0.0000 
   C  10    1.0000     1.1756     1.4142     0.0000 
   C  11    1.6180     2.3495     1.6180     2.5876     0.0000 
   C  12    1.7320     1.0000     2.5135     1.1940     3.2769     0.0000 
   H  13    1.0813     0.6200     2.0601     1.6671     1.9713     1.5968 
   H  14    1.5968     0.6199     2.5866     1.7248     2.7609     1.0812 
   H  15    1.1766     0.7662     1.9037     0.6200     2.7748     0.6107 
   H  16    1.6200     1.6197     1.9037     0.6200     3.1981     1.2058 
   H  17    1.1766     1.7163     1.0698     0.6200     2.5417     1.8019 
   H  18    2.1115     1.1765     2.9981     1.7725     3.5222     0.6200 
   H  19    2.2901     1.6200     2.9698     1.5675     3.8701     0.6200 
   H  20    1.5200     1.1766     2.1013     0.6916     3.1367     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.3701     1.1880     0.0000 
   H  16    2.1867     2.0598     0.8769     0.0000 
   H  17    2.1095     2.3036     1.2400     0.8767     0.0000 
   H  18    1.6343     0.8924     1.1563     1.8248     2.3906     0.0000 
   H  19    2.2128     1.6309     1.1156     1.3166     2.1067     0.8768 
   H  20    1.7881     1.5200     0.4216     0.5890     1.2441     1.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
  Cl   1    0.0062889405
  Cl   2    0.0129811757
   O   3   -0.2715160753
   O   4   -0.2494647692
   N   5   -0.1819083703
   N   6   -0.1305280070
   C   7    0.1292762961
   C   8   -0.0245675888
   C   9    0.2619792517
   C  10   -0.0335570718
   C  11    0.3403837311
   C  12   -0.0628368310
   H  13    0.0288320396
   H  14    0.0288320396
   H  15    0.0255461723
   H  16    0.0255461723
   H  17    0.0255461723
   H  18    0.0230555741
   H  19    0.0230555741
   H  20    0.0230555741


BOND ANGLES
   1    5    7   Cl  Nam   C3    126.001
   1    5   11   Cl  Nam   C2    126.001
   7    5   11   C3  Nam   C2    107.997
   2    6    9   Cl  Nam   C2    126.001
   2    6   11   Cl  Nam   C2    125.999
   9    6   11   C2  Nam   C2    108.000
   5    7    8  Nam   C3   C3     89.997
   5    7    9  Nam   C3   C2    108.001
   5    7   10  Nam   C3   C3    161.997
   8    7    9   C3   C3   C2    162.002
   8    7   10   C3   C3   C3     72.000
   9    7   10   C2   C3   C3     90.002
   7    8   12   C3   C3   C3    119.994
   7    8   13   C3   C3   HC     80.001
   7    8   14   C3   C3   HC    160.005
  12    8   13   C3   C3   HC    160.005
  12    8   14   C3   C3   HC     80.002
  13    8   14   HC   C3   HC     80.004
   3    9    6   O2   C2  Nam    126.001
   3    9    7   O2   C2   C3    125.999
   6    9    7  Nam   C2   C3    108.000
   7   10   15   C3   C3   HC     89.992
   7   10   16   C3   C3   HC    179.974
   7   10   17   C3   C3   HC     89.996
  15   10   16   HC   C3   HC     90.012
  15   10   17   HC   C3   HC    179.974
  16   10   17   HC   C3   HC     90.000
   4   11    5   O2   C2  Nam    125.995
   4   11    6   O2   C2  Nam    126.004
   5   11    6  Nam   C2  Nam    108.001
   8   12   18   C3   C3   HC     89.995
   8   12   19   C3   C3   HC    179.974
   8   12   20   C3   C3   HC     90.005
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     90.000


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


CHIRAL ATOMS
  14    8   12   20    179.974