4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile

C14H13Cl2NO — CID 103163872

IUPAC4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO/c15-11-5-2-6-12(16)14(11)10(8-17)13(18)7-9-3-1-4-9/h2,5-6,9-10H,1,3-4,7H2
InChIKeySOERYJDVCFANKK-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.36
Rot. Bonds4

About 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile

4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile (PubChem CID 103163872) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
PubChem CID103163872
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CCC1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H13Cl2NO/c15-11-5-2-6-12(16)14(11)10(8-17)13(18)7-9-3-1-4-9/h2,5-6,9-10H,1,3-4,7H2
InChIKeySOERYJDVCFANKK-UHFFFAOYSA-N
XLogP4.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile
CID 103163928
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
1-chloro-3-cyclobutyl-1-phenylpropan-2-one
CID 103164090

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile?
The IUPAC name of 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile (CID 103163872) is 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile is N#CC(C(=O)CC1CCC1)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile?
The InChIKey is SOERYJDVCFANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c15-11-5-2-6-12(16)14(11)10(8-17)13(18)7-9-3-1-4-9/h2,5-6,9-10H,1,3-4,7H2.
What are the key properties of 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile?
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile has a molecular weight of 282.17 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile is sourced from PubChem (CID 103163872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).