2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile

C13H7Cl2NOS — CID 43334418

IUPAC2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccsc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2NOS/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H
InChIKeyHCTSBTUSQVUITO-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.54
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile

2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile (PubChem CID 43334418) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
PubChem CID43334418
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile
SMILESN#CC(C(=O)c1ccsc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H7Cl2NOS/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H
InChIKeyHCTSBTUSQVUITO-UHFFFAOYSA-N
XLogP4.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-3-(furan-3-yl)-3-oxopropanenitrile
CID 43334414
2-(2,4-dichlorophenyl)-3-(2-iodophenyl)-3-oxopropanenitrile
CID 43334391
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432
3-(2-bromo-5-methylphenyl)-2-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 81110130
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
2-(2,4-dichlorophenyl)-5-methyl-3-oxoheptanenitrile
CID 114874950
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
2-(5-chloro-2-methoxyphenyl)-3-(5-iodothiophen-3-yl)-3-oxopropanenitrile
CID 79693963

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile (CID 43334418) is 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile is N#CC(C(=O)c1ccsc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile?
The InChIKey is HCTSBTUSQVUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-9-1-2-10(12(15)5-9)11(6-16)13(17)8-3-4-18-7-8/h1-5,7,11H.
What are the key properties of 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile?
2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile has a molecular weight of 296.18 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-oxo-3-thiophen-3-ylpropanenitrile is sourced from PubChem (CID 43334418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).