2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

C16H13Cl2NO2 — CID 65153338

IUPAC2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2c(Cl)cccc2Cl)c1C
InChIInChI=1S/C16H13Cl2NO2/c1-8-9(2)21-10(3)14(8)16(20)11(7-19)15-12(17)5-4-6-13(15)18/h4-6,11H,1-3H3
InChIKeyJXTMLAFTNKOYTI-UHFFFAOYSA-N
MW322.19 g/mol
LogP5.00
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (PubChem CID 65153338) has the molecular formula C16H13Cl2NO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
PubChem CID65153338
Molecular FormulaC16H13Cl2NO2
Molecular Weight322.19 g/mol
Exact Mass321.03
IUPAC Name2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2c(Cl)cccc2Cl)c1C
InChIInChI=1S/C16H13Cl2NO2/c1-8-9(2)21-10(3)14(8)16(20)11(7-19)15-12(17)5-4-6-13(15)18/h4-6,11H,1-3H3
InChIKeyJXTMLAFTNKOYTI-UHFFFAOYSA-N
XLogP5.00
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.19
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79803289
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2,6-dichlorophenyl)-3-(2-methylcyclopropyl)-3-oxopropanenitrile
CID 43156687
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(2,6-dichlorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43156682
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (CID 65153338) is 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is Cc1oc(C)c(C(=O)C(C#N)c2c(Cl)cccc2Cl)c1C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The InChIKey is JXTMLAFTNKOYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO2/c1-8-9(2)21-10(3)14(8)16(20)11(7-19)15-12(17)5-4-6-13(15)18/h4-6,11H,1-3H3.
What are the key properties of 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile has a molecular weight of 322.19 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is sourced from PubChem (CID 65153338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).