Mrv0541 02241204332D          

 13 14  0  0  0  0            999 V2000
    0.1494   -1.2051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3209   -0.3981    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    0.9993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.9526    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  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
T3D1069

> <DATABASE_NAME>
t3db

> <SMILES>
[O-][N+](=O)C=C1CCCN1CC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O2/c12-11(13)7-9-2-1-5-10(9)6-8-3-4-8/h7-8H,1-6H2

> <INCHI_KEY>
JGZSQTNMSGRPHP-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O2

> <MOLECULAR_WEIGHT>
182.2197

> <EXACT_MASS>
182.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.255366636218195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0141501539999997

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.362145839333599

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
50.5378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1069

> <NAME>
1-(Cyclopropylmethyl)-2-(nitromethylidene)pyrrolidine

> <CAS>
60737-54-4

> <SYNONYMS>
1-(Cyclopropylmethyl)-2-(nitromethylene)pyrrolidine

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

$$$$