Mrv1533004261507322D          

 10  9  0  0  0  0            999 V2000
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 Br  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
    0.0000    0.0000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  3  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004538

> <DATABASE_NAME>
chemdb

> <SMILES>
BrCC(Br)(CCC#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2

> <INCHI_KEY>
DHVLDKHFGIVEIP-UHFFFAOYSA-N

> <FORMULA>
C6H6Br2N2

> <MOLECULAR_WEIGHT>
265.936

> <EXACT_MASS>
263.889774

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
17.964666365984158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromo-2-(bromomethyl)pentanedinitrile

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.756947667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
45.91480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldibromo glutaronitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile

> <CAS>
35691-65-7

> <SYNONYMS>
1,2-Dibromo-2,4-dicyanobutane; 2-bromo-2-(bromomethyl)pentanedinitrile; Methyldibromo glutaronitrile; Pentanedinitrile, 2-bromo-2-(bromomethyl)-

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