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Common name


dinoprop

Formula


C10H12N2O5

CAS


7257-41-2

IUPAC name


3-methyl-2-(1-methylethyl)-4,6-dinitrophenol

SMILES


CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)C(C)C

INCHI


InChI=1S/C10H12N2O5/c1-5(2)9-6(3)7(11(14)15)4-8(10(9)13)12(16)17/h4-5,13H,1-3H3

Physicochemical Properties

Molecular weight:

240.213

Molar refractivity:

56.326

Num. bonds:

17

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

2

Num. oxygen atoms:

5

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

17.07

Lipophilicity

ALogP:

2.091

MLogP:

1.79

XLogP:

3.357

Water Solubility

CLogS:

-2.607

Geometric

PPSA-1:

224.656

PNSA-1:

262.232

RPCS:

2.53

RNCS:

8.676

THSA:

448.9

TPSA:

37.988

RHSA:

0.922

RPSA:

0.078

Electrostatic

RPCG:

0.206

RNCG:

0.338

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.176

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

106.51
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.003

QEI:

0.602

Gau:

4.522