Mrv0541 02241205032D          

 15 16  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
T3D1066

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1CC2CCCCC2\C1=C\[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c1-2-12-7-9-5-3-4-6-10(9)11(12)8-13(14)15/h8-10H,2-7H2,1H3/b11-8-

> <INCHI_KEY>
NGFPWRMWKFFWRD-FLIBITNWSA-N

> <FORMULA>
C11H18N2O2

> <MOLECULAR_WEIGHT>
210.2728

> <EXACT_MASS>
210.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.068522079160164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-2-ethyl-1-(nitromethylidene)-octahydro-1H-isoindole

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7457379153333332

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.721969319485637

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
59.6874

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-2-ethyl-1-(nitromethylidene)-hexahydro-3H-isoindole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1066

> <NAME>
(3Z)-2-Ethyl-3-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-1H-isoindole

> <CAS>
56593-86-3

> <SYNONYMS>
2-Ethyloctahydro-1-(nitromethylene)-1H-isoindole

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

$$$$