3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile

C13H6Cl3NO2 — CID 106687417

IUPAC3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)o1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl3NO2/c14-8-2-1-3-9(15)12(8)7(6-17)13(18)10-4-5-11(16)19-10/h1-5,7H
InChIKeyQUSUMICLCXTNTP-UHFFFAOYSA-N
MW314.56 g/mol
LogP4.73
Rot. Bonds3

About 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile

3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 106687417) has the molecular formula C13H6Cl3NO2 and a molecular weight of 314.56 g/mol. Its IUPAC name is 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
PubChem CID106687417
Molecular FormulaC13H6Cl3NO2
Molecular Weight314.56 g/mol
Exact Mass312.95
IUPAC Name3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)o1)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H6Cl3NO2/c14-8-2-1-3-9(15)12(8)7(6-17)13(18)10-4-5-11(16)19-10/h1-5,7H
InChIKeyQUSUMICLCXTNTP-UHFFFAOYSA-N
XLogP4.73
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile (CID 106687417) is 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)o1)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is QUSUMICLCXTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NO2/c14-8-2-1-3-9(15)12(8)7(6-17)13(18)10-4-5-11(16)19-10/h1-5,7H.
What are the key properties of 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile?
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 314.56 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 106687417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).