Mrv1572004191603062D          

  7  6  0  0  0  0            999 V2000
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010889

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(Br)C(Br)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3

> <INCHI_KEY>
YOCIJWAHRAJQFT-UHFFFAOYSA-N

> <FORMULA>
C4H6Br2O

> <MOLECULAR_WEIGHT>
229.899

> <EXACT_MASS>
227.878541

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.242068104236198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-methylpropanoyl bromide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.184405918

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.310649969242109

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.045

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-2-methylpropanoyl bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propanoyl bromide, 2-bromo-2-methyl-

> <CAS>
20769-85-1

> <SYNONYMS>
2-bromo-2-methylpropionyl bromide

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