Mrv1572004191603002D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    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
    2.0625   -0.7145    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
    1.6500   -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
  3  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010518

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3

> <INCHI_KEY>
WBAXCOMEMKANRN-UHFFFAOYSA-N

> <FORMULA>
C5H7N

> <MOLECULAR_WEIGHT>
81.118

> <EXACT_MASS>
81.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.206367213355842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-3-enenitrile

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.2187059563333331

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
25.4695

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butenenitrile, 2-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Butenenitrile, 2-methyl-

> <CAS>
16529-56-9

> <SYNONYMS>
2-methyl-3-butenenitrile; 2-Methyl-3-butenenitrile; 2-methylbut-3-enenitrile

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