Mrv0541 02241204372D          

 11 11  0  0  0  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1792

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(C)N(Br)C(=O)N(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6Br2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3

> <INCHI_KEY>
VRLDVERQJMEPIF-UHFFFAOYSA-N

> <FORMULA>
C5H6Br2N2O2

> <MOLECULAR_WEIGHT>
285.921

> <EXACT_MASS>
283.87960274

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.693075100764105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.375844402

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
46.12370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dbdmh

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1792

> <NAME>
1,3-Dibromo-5,5-dimethylhydantoin

> <CAS>
77-48-5

> <SYNONYMS>
1, 3-Dibromo-5,5-dimethylhydantoin; 1,3-Dibromo-5,5-dimethyl-2,4-imidazolidinedione; 5,5-Dimethyl-1,3-dibromohydantoin; Hydantoin, 1,3-dibromo-5,5-dimethyl- (8CI); N,n'-dibromodimethylhydantoin; Takecharge orange

> <TYPES>
Organic Compound; Organobromide; Amide; Industrial/Workplace Toxin; Synthetic Compound

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