Responsive image

Common name


dimetan

Formula


C11H17NO3

CAS


122-15-6

IUPAC name


5,5-dimethyl-3-oxo-1-cyclohexen-1-yl N,N-dimethylcarbamate

SMILES


CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C

INCHI


InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

Physicochemical Properties

Molecular weight:

211.258

Molar refractivity:

49.229

Num. bonds:

11

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

2

Num. oxygen atoms:

2

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

1

Complexity of system:

11.05

Lipophilicity

ALogP:

0.51

MLogP:

1.68

XLogP:

1.334

Water Solubility

CLogS:

-1.757

Geometric

PPSA-1:

421.211

PNSA-1:

218.897

RPCS:

3.244

RNCS:

8.665

THSA:

586.397

TPSA:

53.712

RHSA:

0.916

RPSA:

0.084

Electrostatic

RPCG:

0.353

RNCG:

0.239

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.455

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

63.96
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.897

QEI:

0.637

Gau:

5.398