Mrv1572004191602512D          

 14 13  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  3  0  0  0  0
 12  8  3  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010009

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)(\N=N\C(C)(CC)C#N)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4/c1-5-9(3,7-11)13-14-10(4,6-2)8-12/h5-6H2,1-4H3/b14-13+

> <INCHI_KEY>
AVTLBBWTUPQRAY-BUHFOSPRSA-N

> <FORMULA>
C10H16N4

> <MOLECULAR_WEIGHT>
192.266

> <EXACT_MASS>
192.137496531

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.277035490177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(1-cyano-1-methylpropyl)diazen-1-yl]-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3154128246666668

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.108955944457857

> <JCHEM_POLAR_SURFACE_AREA>
72.3

> <JCHEM_REFRACTIVITY>
54.38360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(1-cyano-1-methylpropyl)diazen-1-yl]-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanenitrile, 2,2'-azobis[2-methyl-

> <CAS>
13472-08-7

> <SYNONYMS>
2,2'-Azobis(2-methylbutanenitrile); 2,2'-azobis[2-methylbutyronitrile]; 2-[(E)-2-(1-cyano-1-methylpropyl)diazen-1-yl]-2-methylbutanenitrile

$$$$