2-(2,6-dichlorophenyl)-3-oxopentanenitrile

C11H9Cl2NO — CID 43156692

IUPAC2-(2,6-dichlorophenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2NO/c1-2-10(15)7(6-14)11-8(12)4-3-5-9(11)13/h3-5,7H,2H2,1H3
InChIKeyWTUAZASSXFJROS-UHFFFAOYSA-N
MW242.10 g/mol
LogP3.58
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-3-oxopentanenitrile

2-(2,6-dichlorophenyl)-3-oxopentanenitrile (PubChem CID 43156692) has the molecular formula C11H9Cl2NO and a molecular weight of 242.10 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-oxopentanenitrile
PubChem CID43156692
Molecular FormulaC11H9Cl2NO
Molecular Weight242.10 g/mol
Exact Mass241.01
IUPAC Name2-(2,6-dichlorophenyl)-3-oxopentanenitrile
SMILESCCC(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H9Cl2NO/c1-2-10(15)7(6-14)11-8(12)4-3-5-9(11)13/h3-5,7H,2H2,1H3
InChIKeyWTUAZASSXFJROS-UHFFFAOYSA-N
XLogP3.58
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.10
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
(2S)-2-(4-bromophenyl)-3-oxopentanenitrile
CID 93025651
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-oxopentanenitrile (CID 43156692) is 2-(2,6-dichlorophenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-oxopentanenitrile is CCC(=O)C(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
The InChIKey is WTUAZASSXFJROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO/c1-2-10(15)7(6-14)11-8(12)4-3-5-9(11)13/h3-5,7H,2H2,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-3-oxopentanenitrile?
2-(2,6-dichlorophenyl)-3-oxopentanenitrile has a molecular weight of 242.10 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-oxopentanenitrile is sourced from PubChem (CID 43156692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).