Mrv0541 02241204332D          

 12 12  0  0  0  0            999 V2000
    3.4175    0.5872    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    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
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   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  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1059

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2/c1-2-5-9-6-3-4-8(9)7-10(11)12/h2,7H,1,3-6H2

> <INCHI_KEY>
LWWSULAJWWHYIC-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O2

> <MOLECULAR_WEIGHT>
168.1931

> <EXACT_MASS>
168.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.015116408655345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(nitromethylidene)-1-(prop-2-en-1-yl)pyrrolidine

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9648227039999999

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.363951584006098

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
47.7585

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(nitromethylidene)-1-(prop-2-en-1-yl)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1059

> <NAME>
(2E)-2-(Nitromethylidene)-1-prop-2-enylpyrrolidine

> <CAS>
40990-27-0

> <SYNONYMS>
(2E)-2-(Nitromethylidene)-1-prop-2-enyl-pyrrolidine

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

$$$$