Semustine
C10H18ClN3O2
13909-09-6 Copyright (C) 2024 ACS
 16 16  0  0  0  0  0  0  0  0999 V2000
    5.3348    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.0800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <cas.rn>
13909-09-6

> <cas.index.name>
Urea, N-(2-chloroethyl)-N′-(4-methylcyclohexyl)-N-nitroso-

> <molecular.formula>
C10H18ClN3O2

> <molecular.weight>
247.72

> <density.predicted>
1.315±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.894±0.40    Most Acidic Temp: 25 °C

$$$$
