Mrv0541 02241205012D          

 14 13  0  0  0  0            999 V2000
   -3.7638   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D0989

> <DATABASE_NAME>
t3db

> <SMILES>
CNC(=O)O\N=C\C(C)(C)CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/b12-7+

> <INCHI_KEY>
FWISWWONCDDGEX-KPKJPENVSA-N

> <FORMULA>
C9H15N3O2

> <MOLECULAR_WEIGHT>
197.2343

> <EXACT_MASS>
197.116426739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.153187156481533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(4-cyano-2,2-dimethylbutylidene)amino N-methylcarbamate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.0869221729999996

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.310341083286144

> <JCHEM_PKA_STRONGEST_BASIC>
1.522133142250095

> <JCHEM_POLAR_SURFACE_AREA>
74.47999999999999

> <JCHEM_REFRACTIVITY>
51.814

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethienocarb

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0989

> <NAME>
Nitrilacarb

> <CAS>
29672-19-3

> <SYNONYMS>
(EZ)-4,4-dimethyl-5-(methylcarbamoyloxyimino)pentanenitrile; (EZ)-4,4-dimethyl-5-(methylcarbamoyloxyimino)valeronitrile; 4,4-dimethyl-5-[[[(methylamino)carbonyl]oxy]imino]pentanenitrile

> <TYPES>
Organic Compound; Pesticide; Amine; Nitrile; Ether; Carbamate; Synthetic Compound

$$$$