3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile

C13H7Cl2NOS — CID 55079083

IUPAC3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Cl)c1)c1cccs1
InChIInChI=1S/C13H7Cl2NOS/c14-9-4-8(5-10(15)6-9)13(17)11(7-16)12-2-1-3-18-12/h1-6,11H
InChIKeySKDUJYHQAICYLE-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.54
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile

3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile (PubChem CID 55079083) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
PubChem CID55079083
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)cc(Cl)c1)c1cccs1
InChIInChI=1S/C13H7Cl2NOS/c14-9-4-8(5-10(15)6-9)13(17)11(7-16)12-2-1-3-18-12/h1-6,11H
InChIKeySKDUJYHQAICYLE-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

3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
3-oxo-2-thiophen-2-yl-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79749228
3-oxo-2-thiophen-2-yl-3-[4-(trifluoromethoxy)phenyl]propanenitrile
CID 116628765
3-oxo-3-thieno[3,2-b]thiophen-5-yl-2-thiophen-2-ylpropanenitrile
CID 80745173
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(5-methyloxolan-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 81330248
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile (CID 55079083) is 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile is N#CC(C(=O)c1cc(Cl)cc(Cl)c1)c1cccs1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile?
The InChIKey is SKDUJYHQAICYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-9-4-8(5-10(15)6-9)13(17)11(7-16)12-2-1-3-18-12/h1-6,11H.
What are the key properties of 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile?
3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-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 3-(3,5-dichlorophenyl)-3-oxo-2-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 55079083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).