Sign In Join Free

Products Information

1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-
1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-
ID: BP-11196
CAS:386715-47-5
Supplier:BroadPharm

Get a quote


SMILES:n12c(=O)c(cc3c1c(CC2)ccc3)C=O	
FORMULA: C12H9NO2
MASS: 199.2054
EXACT MASS: 199.0633285
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    2.1654     1.2500     0.0000 
   C   4    1.2471     2.1625     2.4978     0.0000 
   C   5    2.5000     2.1654     1.2507     2.1634     0.0000 
   C   6    2.1634     2.4978     2.1625     1.2500     1.2471     0.0000 
   C   7    1.2481     2.3578     3.4045     1.8936     3.6906     3.1011 
   O   8    2.1708     1.2543     2.1676     3.3096     3.3109     3.7521 
   C   9    2.1625     3.3054     3.7484     1.2507     3.3055     2.1654 
   C  10    3.3109     2.1676     1.2543     3.7521     2.1708     3.3096 
   C  11    2.0629     3.3114     4.1227     1.8936     4.0396     3.1011 
   O  12    4.3330     3.3088     2.1676     4.5087     2.5050     3.7521 
   C  13    3.3055     3.7484     3.3054     2.1654     2.1625     1.2507 
   C  14    3.7449     4.5020     4.3250     2.4978     3.3014     2.1625 
   C  15    3.3014     4.3250     4.5020     2.1625     3.7449     2.4978 

              C   7      O   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.8709     0.0000 
   C   9    2.0663     4.3333     0.0000 
   C  10    4.5061     2.5000     5.0027     0.0000 
   C  11    1.2500     4.0456     1.2496     5.3319     0.0000 
   O  12    5.5699     3.7500     5.7306     1.2500     6.2569     0.0000 
   C  13    4.0413     5.0027     2.5000     4.3333     3.6911     4.5100 
   C  14    4.1227     5.7281     2.1634     5.4485     3.4045     5.7281 
   C  15    3.3114     5.4485     1.2471     5.7281     2.3578     6.2499 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.2471     0.0000 
   C  15    2.1634     1.2500     0.0000 



ATOMIC CHARGES
   N   1   -0.2953938017
   C   2    0.2640229209
   C   3    0.0983112563
   C   4    0.0585008232
   C   5    0.0094912662
   C   6    0.0158280415
   C   7    0.1137411628
   O   8   -0.2668632330
   C   9   -0.0043603846
   C  10    0.2389104777
   C  11    0.0523763310
   O  12   -0.2829775275
   C  13    0.0014181835
   C  14   -0.0002264992
   C  15   -0.0027790171


BOND ANGLES
   2    1    4  Car  Nar  Car    119.941
   2    1    7  Car  Nar   C3    141.323
   4    1    7  Car  Nar   C3     98.735
   1    2    3  Nar  Car  Car    119.982
   1    2    8  Nar  Car   O2    120.131
   3    2    8  Car  Car   O2    119.887
   2    3   10  Car  Car   C2    119.887
   2    3    5  Car  Car  Car    119.982
   5    3   10  Car  Car   C2    120.131
   1    4    6  Nar  Car  Car    120.077
   1    4    9  Nar  Car  Car    119.941
   6    4    9  Car  Car  Car    119.982
   3    5    6  Car  Car  Car    119.941
   4    6    5  Car  Car  Car    120.077
   5    6   13  Car  Car  Car    119.941
   4    6   13  Car  Car  Car    119.982
   1    7   11  Nar   C3   C3    111.341
   4    9   15  Car  Car  Car    119.941
   4    9   11  Car  Car   C3     98.466
  11    9   15   C3  Car  Car    141.593
   3   10   12  Car   C2   O2    119.887
   7   11    9   C3   C3  Car    111.516
   6   13   14  Car  Car  Car    119.941
  13   14   15  Car  Car  Car    120.077
   9   15   14  Car  Car  Car    120.077


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