Mrv0541 08261423172D          

 13 13  0  0  0  0            999 V2000
    0.9803   -0.1553    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
   -1.4974    0.3323    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
   -0.8843    0.8843    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  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
   -0.1467    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  3  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1045

> <DATABASE_NAME>
t3db

> <SMILES>
[H]\C(=C1\CCCN1CC#N)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2/b7-6+

> <INCHI_KEY>
UUBCVVUIZRGQQU-VOTSOKGWSA-N

> <FORMULA>
C7H9N3O2

> <MOLECULAR_WEIGHT>
167.1653

> <EXACT_MASS>
167.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.851930612280828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-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>
43.65970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1045

> <NAME>
2-[(2E)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile

> <CAS>
1164504-23-7

> <SYNONYMS>
1-Cyanomethyl-2-nitromethylenepyrrolidine; 2-(Nitromethylene)-1-pyrrolideneacetonitrile; 2-[(2e)-2-(Nitromethylidene)pyrrolidin-1-yl]acetonitrile; [2-(nitromethylene)-1-pyrrolidinyl]acetonitrile

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

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