Responsive image

Common name


nitrilacarb

Formula


C9H15N3O2

CAS


29672-19-3

IUPAC name


4,4-dimethyl-5-[[[(methylamino)carbonyl]oxy]imino]pentanenitrile

SMILES


CC(C)(CCC#N)/C=N/OC(=O)NC

INCHI


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)

Physicochemical Properties

Molecular weight:

197.234

Molar refractivity:

51.278

Num. bonds:

13

Num. double bonds:

2

Num. triple bonds:

1

Num. heavy atoms:

14

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

13.05

Lipophilicity

ALogP:

1.03

MLogP:

1.9

XLogP:

1.015

Water Solubility

CLogS:

-1.343

Geometric

PPSA-1:

378.859

PNSA-1:

217.092

RPCS:

2.759

RNCS:

13.961

THSA:

475.819

TPSA:

120.132

RHSA:

0.798

RPSA:

0.202

Electrostatic

RPCG:

0.305

RNCG:

0.222

Flexibility

Num. Rot. bonds:

6

Frac. of Rot. bonds:

0.462

Photostability

Num. arom. bonds:

1

Num. arom. atoms:

2

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

62.45
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.929

QEI:

0.733

Gau:

5.964