Mrv0541 02241204362D          

 10  9  0  0  0  0            999 V2000
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    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
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1713

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)(C#N)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3

> <INCHI_KEY>
ZVQXQPNJHRNGID-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.17909396598158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetramethylbutanedinitrile

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.9154159266666668

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
39.64660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetramethylsuccinonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1713

> <NAME>
Tetramethylsuccinonitrile

> <CAS>
3333-52-6

> <SYNONYMS>
2,2,3,3-Tetramethylbutanedinitrile; 2,2,3,3-Tetramethylsuccinonitrile; 2,3-Dicyano-2,3-dimethylbutane; Butanedinitrile, tetramethyl- (9CI); Tetramethyl succinonitrile; Tetramethylsuccinic acid dinitrile; Tetramethylsuccinodinitrile; Tetramethylsuccinotrile; Tetramethylsukcinonitril; TMSN

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

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