Mrv0541 02241205022D          

 11 11  0  0  0  0            999 V2000
    2.6329    0.3323    0.0000 C   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 N   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 C   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 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
T3D1058

> <DATABASE_NAME>
t3db

> <SMILES>
CCN1CCC\C1=C\[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O2/c1-2-8-5-3-4-7(8)6-9(10)11/h6H,2-5H2,1H3/b7-6-

> <INCHI_KEY>
MSXAUUYIGJZVTR-SREVYHEPSA-N

> <FORMULA>
C7H12N2O2

> <MOLECULAR_WEIGHT>
156.1824

> <EXACT_MASS>
156.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.877900342482626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5903808353333335

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.951532905520701

> <JCHEM_POLAR_SURFACE_AREA>
49.06

> <JCHEM_REFRACTIVITY>
43.34439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-ethyl-2-(nitromethylidene)pyrrolidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1058

> <NAME>
(2Z)-1-Ethyl-2-(nitromethylidene)pyrrolidine

> <CAS>
26171-04-0

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

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

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