31368
  DSViewer          3D                             0

 10  9  0  0  0  0  0  0  0  0999 V2000
    5.5080    1.4056    0.0002 N   0  0  0  0  0  0  0  0  0  1
    1.9700    0.8355   -0.0007 C   0  0  0  0  0  0  0  0  0  2
    3.2803    0.0980   -0.0000 C   0  0  0  0  0  0  0  0  0  3
    3.2900   -1.2334   -0.0001 C   0  0  0  0  0  0  0  0  0  4
    4.5149    0.8226    0.0001 C   0  0  0  0  0  0  0  0  0  5
    2.1569    1.9093   -0.0006 H   0  0  0  0  0  0  0  0  0  6
    1.4005    0.5663    0.8889 H   0  0  0  0  0  0  0  0  0  7
    1.4014    0.5663   -0.8909 H   0  0  0  0  0  0  0  0  0  8
    2.3500   -1.7852   -0.0006 H   0  0  0  0  0  0  0  0  0  9
    4.2379   -1.7715    0.0004 H   0  0  0  0  0  0  0  0  0 10
  1  5  3  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
83.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADACBAAACAAAAAACQBgBCAAAgAAAAAAAAAAAAAAAAgAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylprop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenenitrile

> <PUBCHEM_IUPAC_NAME>
2-methylprop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylprop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methacrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GYCMBHHDWRMZGG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.7

> <PUBCHEM_EXACT_MASS>
67.0422

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5N

> <PUBCHEM_MOLECULAR_WEIGHT>
67.0892

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

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

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
67.0422

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
