Sign In Join Free

Products Information

1H-quinazoline-2,4-dione
1H-quinazoline-2,4-dione ID: AN-3400
CAS:86-96-4
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O=c1[nH]c(=O)[nH]c2c1cccc2	64048
FORMULA: C8H6N2O2
MASS: 162.1454
EXACT MASS: 162.0429274
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.4641     0.0000 
   N   3    3.0000     1.7320     0.0000 
   N   4    1.7320     1.7320     1.7320     0.0000 
   C   5    1.7321     3.0000     1.7321     1.7321     0.0000 
   C   6    2.6458     2.6458     1.0001     2.0000     1.0000     0.0000 
   C   7    1.0000     2.6457     2.0000     1.0000     1.0001     1.7321 
   C   8    2.0073     4.0415     2.6903     2.6799     1.0416     1.7761 
   C   9    3.5081     3.4922     1.7603     3.0416     1.7761     1.0416 
   C  10    2.6457     1.0000     1.0000     1.0000     2.0000     1.7321 
   C  11    3.0490     4.6536     3.0694     3.5322     1.8001     2.0693 
   C  12    3.6691     4.4241     2.7088     3.6767     2.0693     1.8001 
   H  13    3.6200     1.8396     0.6200     2.2901     2.2901     1.4158 
   H  14    1.7865     4.3807     3.1811     2.8620     1.4558     2.3299 
   H  15    4.0532     3.5457     1.8710     3.3912     2.3299     1.4558 
   H  16    1.8396     1.8397     2.2900     0.6200     2.2901     2.6200 
   H  17    3.4079     5.2633     3.6893     4.0814     2.3593     2.6893 
   H  18    4.2751     4.9366     3.2062     4.2806     2.6893     2.3593 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7603     0.0000 
   C   9    2.6903     2.0694     0.0000 
   C  10    1.7320     3.0416     2.6799     0.0000 
   C  11    2.7088     1.0417     1.8002     3.6767     0.0000 
   C  12    3.0694     1.8002     1.0417     3.5322     1.0416     0.0000 
   H  13    2.6200     3.1851     1.8548     1.4158     3.4192     2.8838 
   H  14    1.8710     0.6199     2.6893     3.3912     1.4559     2.3593 
   H  15    3.1811     2.6893     0.6199     2.8620     2.3593     1.4559 
   H  16    1.4157     3.1709     3.6615     1.4158     4.0793     4.2811 
   H  17    3.2062     1.4559     2.3594     4.2806     0.6200     1.4558 
   H  18    3.6893     2.3594     1.4559     4.0814     1.4558     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.7142     0.0000 
   H  15    1.7531     3.3092     0.0000 
   H  16    2.8059     3.2668     4.0041     0.0000 
   H  17    4.0334     1.6658     2.8788     4.6048     0.0000 
   H  18    3.2971     2.8788     1.6658     4.8890     1.6658     0.0000 




ATOMIC CHARGES
   O   1   -0.2670615826
   O   2   -0.2466771258
   N   3   -0.3071826756
   N   4   -0.2745811494
   C   5    0.0627795048
   C   6    0.0556212930
   C   7    0.2616872655
   C   8   -0.0474284015
   C   9   -0.0375011066
   C  10    0.3271880026
   C  11   -0.0609094417
   C  12   -0.0597782467
   H  13    0.1704007761
   H  14    0.0625753684
   H  15    0.0638246398
   H  16    0.1734414161
   H  17    0.0617794809
   H  18    0.0618219826


BOND ANGLES
   6    3   10  Car  Nar  Car    120.001
   6    3   13  Car  Nar   HC    119.998
  10    3   13  Car  Nar   HC    120.001
   7    4   10  Car  Nar  Car    120.001
   7    4   16  Car  Nar   HC    119.998
  10    4   16  Car  Nar   HC    120.002
   6    5    7  Car  Car  Car    119.998
   6    5    8  Car  Car  Car    120.886
   7    5    8  Car  Car  Car    119.116
   3    6    5  Nar  Car  Car    119.998
   3    6    9  Nar  Car  Car    119.116
   5    6    9  Car  Car  Car    120.886
   1    7    4   O2  Car  Nar    120.001
   1    7    5   O2  Car  Car    119.998
   4    7    5  Nar  Car  Car    120.001
   5    8   11  Car  Car  Car    119.554
   5    8   14  Car  Car   HC    120.221
  11    8   14  Car  Car   HC    120.225
   6    9   12  Car  Car  Car    119.554
   6    9   15  Car  Car   HC    120.221
  12    9   15  Car  Car   HC    120.225
   2   10    3   O2  Car  Nar    119.999
   2   10    4   O2  Car  Nar    120.001
   3   10    4  Nar  Car  Nar    120.001
   8   11   12  Car  Car  Car    119.560
   8   11   17  Car  Car   HC    120.215
  12   11   17  Car  Car   HC    120.225
   9   12   11  Car  Car  Car    119.560
   9   12   18  Car  Car   HC    120.215
  11   12   18  Car  Car   HC    120.225


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