2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile

C14H15Cl2NO — CID 43156682

IUPAC2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3
InChIKeyNIMXQSQMYIZFII-UHFFFAOYSA-N
MW284.19 g/mol
LogP4.61
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile

2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile (PubChem CID 43156682) has the molecular formula C14H15Cl2NO and a molecular weight of 284.19 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
PubChem CID43156682
Molecular FormulaC14H15Cl2NO
Molecular Weight284.19 g/mol
Exact Mass283.05
IUPAC Name2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
SMILESCC(C)(C)CC(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3
InChIKeyNIMXQSQMYIZFII-UHFFFAOYSA-N
XLogP4.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
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
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile (CID 43156682) is 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile is CC(C)(C)CC(=O)C(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
The InChIKey is NIMXQSQMYIZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO/c1-14(2,3)7-12(18)9(8-17)13-10(15)5-4-6-11(13)16/h4-6,9H,7H2,1-3H3.
What are the key properties of 2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile?
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile has a molecular weight of 284.19 g/mol, XLogP of 4.61, 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)-5,5-dimethyl-3-oxohexanenitrile is sourced from PubChem (CID 43156682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).