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4-Hydroxyphenyl hydantoin
4-Hydroxyphenyl hydantoin ID: API-45701
CAS:2420-17-9
Supplier:APIchem

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SMILES:O=C1NC(=O)NC1c1ccc(O)cc1	ChemMol.com
FORMULA: C9H8N2O3
MASS: 192.1714
EXACT MASS: 192.0534921
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5202     0.0000 
   O   3    4.6266     6.4403     0.0000 
   N   4    2.5877     1.7819     4.6586     0.0000 
   N   5    1.7821     1.7820     5.5613     1.6181     0.0000 
   C   6    1.7820     2.5876     4.0000     1.0001     1.6180     0.0000 
   C   7    2.1756     3.5201     3.0000     1.7821     2.5876     1.0000 
   C   8    1.0001     2.5876     4.6586     1.6181     0.9999     1.0000 
   C   9    2.5876     1.0000     5.5613     1.0000     1.0000     1.6180 
   C  10    1.9908     4.3154     2.6457     2.6767     3.0608     1.7320 
   C  11    3.1719     3.8542     2.6458     2.0886     3.3317     1.7321 
   C  12    2.9190     5.2267     1.7320     3.5129     4.0553     2.6457 
   C  13    3.8234     4.8529     1.7321     3.0883     4.2636     2.6458 
   C  14    3.7213     5.4573     1.0000     3.6779     4.5663     3.0000 
   H  15    1.2030     3.2981     3.6926     1.8444     1.9418     0.8500 
   H  16    3.1610     1.9762     4.6133     0.6200     2.2160     1.4537 
   H  17    1.9763     1.9763     6.1019     2.2160     0.6200     2.2159 
   H  18    1.5115     4.3266     3.1407     2.8379     2.8743     1.8396 
   H  19    3.4874     3.5518     3.1408     1.8744     3.3268     1.8397 
   H  20    3.1093     5.7277     1.8396     4.0544     4.4415     3.1407 
   H  21    4.4210     5.1674     1.8397     3.4493     4.7469     3.1408 
   H  22    5.1316     6.6805     0.6201     4.9054     5.9400     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7820     0.0000 
   C   9    2.5876     1.6180     0.0000 
   C  10    1.0000     2.0886     3.3317     0.0000 
   C  11    1.0001     2.6767     3.0608     1.7321     0.0000 
   C  12    1.7320     3.0883     4.2636     1.0000     2.0000     0.0000 
   C  13    1.7321     3.5129     4.0554     2.0000     1.0000     1.7321 
   C  14    2.0000     3.6779     4.5663     1.7320     1.7321     1.0000 
   H  15    0.9750     0.9751     2.2990     1.1194     1.9689     2.1169 
   H  16    1.9763     2.2160     1.4537     2.9537     1.9696     3.6765 
   H  17    3.1609     1.4537     1.4537     3.5404     3.9407     4.5404 
   H  18    1.4157     1.8744     3.3268     0.6200     2.2901     1.4158 
   H  19    1.4158     2.8379     2.8743     2.2901     0.6200     2.6200 
   H  20    2.2900     3.4493     4.7469     1.4158     2.6200     0.6200 
   H  21    2.2901     4.0544     4.4416     2.6200     1.4158     2.2901 
   H  22    3.3533     5.0794     5.8489     3.1408     2.8292     2.2901 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   H  15    2.6655     2.7216     0.0000 
   H  16    2.9448     3.6729     2.2935     0.0000 
   H  17    4.8590     5.1140     2.4287     2.7973     0.0000 
   H  18    2.6200     2.2900     1.0312     3.2195     3.2750     0.0000 
   H  19    1.4158     2.2901     2.3051     1.5862     3.9467     2.8059 
   H  20    2.2901     1.4157     2.5086     4.2578     4.8802     1.6200 
   H  21    0.6200     1.4158     3.2470     3.2062     5.3542     3.2400 
   H  22    1.8397     1.4158     4.1320     4.7844     6.5032     3.6739 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    3.2400     0.0000 
   H  21    1.6200     2.8059     0.0000 
   H  22    3.2380     2.4522     1.7320     0.0000 



ATOMIC CHARGES
   O   1   -0.2729403334
   O   2   -0.2524099157
   O   3   -0.5067687706
   N   4   -0.2838128409
   N   5   -0.2383517800
   C   6    0.1265362166
   C   7   -0.0181259865
   C   8    0.2452808391
   C   9    0.3067754339
   C  10   -0.0528903098
   C  11   -0.0528903098
   C  12   -0.0198518143
   C  13   -0.0198518143
   C  14    0.1168808643
   H  15    0.0646033394
   H  16    0.1513322572
   H  17    0.1591223924
   H  18    0.0622125077
   H  19    0.0622125077
   H  20    0.0654029477
   H  21    0.0654029477
   H  22    0.2921316215


BOND ANGLES
  14    3   22  Car   O3   HO    119.997
   6    4    9   C3  Nam   C2    107.992
   6    4   16   C3  Nam   HC    126.000
   9    4   16   C2  Nam   HC    126.008
   8    5    9   C2  Nam   C2    108.000
   8    5   17   C2  Nam   HC    126.002
   9    5   17   C2  Nam   HC    125.997
   4    6    7  Nam   C3  Car    125.998
   4    6    8  Nam   C3   C2    108.001
   4    6   15  Nam   C3   HC    171.004
   7    6    8  Car   C3   C2    126.001
   7    6   15  Car   C3   HC     62.998
   8    6   15   C2   C3   HC     63.003
   6    7   10   C3  Car  Car    120.001
   6    7   11   C3  Car  Car    119.998
  10    7   11  Car  Car  Car    120.001
   1    8    5   O2   C2  Nam    126.004
   1    8    6   O2   C2   C3    125.995
   5    8    6  Nam   C2   C3    108.001
   2    9    4   O2   C2  Nam    125.993
   2    9    5   O2   C2  Nam    126.001
   4    9    5  Nam   C2  Nam    108.006
   7   10   12  Car  Car  Car    120.001
   7   10   18  Car  Car   HC    119.998
  12   10   18  Car  Car   HC    120.002
   7   11   13  Car  Car  Car    119.998
   7   11   19  Car  Car   HC    120.000
  13   11   19  Car  Car   HC    120.002
  10   12   14  Car  Car  Car    120.001
  10   12   20  Car  Car   HC    120.002
  14   12   20  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    119.998
  11   13   21  Car  Car   HC    120.002
  14   13   21  Car  Car   HC    120.000
   3   14   12   O3  Car  Car    120.001
   3   14   13   O3  Car  Car    119.998
  12   14   13  Car  Car  Car    120.001


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


CHIRAL ATOMS
  21   13   14   12    179.974