2-Chloro-4-[(6R)-6,7-dihydro-6-(hydroxymethyl)-6-methyl-4-oxopyrano[3,4-d]imi...
C15H12ClN3O3
1868065-21-7 Copyright (C) 2025 ACS
 22 24  0  0  1  0  0  0  0  0999 V2000
    6.0405    5.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2275    1.8517    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2275    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5612    5.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    1.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7318    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    3.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    4.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    3.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2264    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5602    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8939    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
 16  3  1  6  0  0  0
 16  5  1  1  0  0  0
  6  7  3  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <cas.rn>
1868065-21-7

> <cas.index.name>
Benzonitrile, 2-chloro-4-[(6R)-6,7-dihydro-6-(hydroxymethyl)-6-methyl-4-oxopyrano[3,4-d]imidazol-3(4H)-yl]-

> <molecular.formula>
C15H12ClN3O3

> <molecular.weight>
317.73

> <boiling.point.predicted>
627.635±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.473±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

$$$$
