Mrv0541 02241204332D          

 12 12  0  0  0  0            999 V2000
    2.9760    1.9462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5783    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    2.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1064

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCN1CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2

> <INCHI_KEY>
UUBCVVUIZRGQQU-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O2

> <MOLECULAR_WEIGHT>
167.1653

> <EXACT_MASS>
167.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.740672358858692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.23049494433333306

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9899783410613345

> <JCHEM_POLAR_SURFACE_AREA>
72.85

> <JCHEM_REFRACTIVITY>
43.6597

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1064

> <NAME>
[2-(Nitromethylene)-1-pyrrolidinyl]acetonitrile

> <CAS>
91417-82-2

> <SYNONYMS>
2-[2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile; [(2Z)-2-(Nitromethylene)pyrrolidin-1-yl]acetonitrile

> <TYPES>
Organic Compound; Pesticide; Amine; Cyanide Compound; Nitrile; Nitromethylene; Synthetic Compound

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