2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile

C13H7Cl2NOS — CID 80644227

IUPAC2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10(7-16)12(17)13-11(15)5-6-18-13/h1-6,10H
InChIKeyJSSMSKKAPZHAAY-UHFFFAOYSA-N
MW296.18 g/mol
LogP4.54
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile

2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile (PubChem CID 80644227) has the molecular formula C13H7Cl2NOS and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
PubChem CID80644227
Molecular FormulaC13H7Cl2NOS
Molecular Weight296.18 g/mol
Exact Mass294.96
IUPAC Name2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1sccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10(7-16)12(17)13-11(15)5-6-18-13/h1-6,10H
InChIKeyJSSMSKKAPZHAAY-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-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
3-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-3-oxopropanenitrile
CID 107988461
3-(3-chloro-4-methylthiophen-2-yl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 103402018
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-(3-bromothiophen-2-yl)-2-(2-chlorophenyl)-3-oxopropanenitrile
CID 63797408
2-(4-chlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649429
2-(4-chlorophenyl)-3-(3,4-dimethylphenyl)-3-oxopropanenitrile
CID 43334171
2-(4-chlorophenyl)-3-(5-methylfuran-3-yl)-3-oxopropanenitrile
CID 114820952
2-(4-chlorophenyl)-3-(2,5-dibromophenyl)-3-oxopropanenitrile
CID 114373083
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile (CID 80644227) is 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1sccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile?
The InChIKey is JSSMSKKAPZHAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NOS/c14-9-3-1-8(2-4-9)10(7-16)12(17)13-11(15)5-6-18-13/h1-6,10H.
What are the key properties of 2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile?
2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile 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-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 80644227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).