2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile

C13H8ClNOS — CID 13470654

IUPAC2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNOS/c14-10-5-3-9(4-6-10)11(8-15)13(16)12-2-1-7-17-12/h1-7,11H
InChIKeyAZBUSOSHMMINOT-UHFFFAOYSA-N
MW261.73 g/mol
LogP3.89
Rot. Bonds3

About 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile

2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile (PubChem CID 13470654) has the molecular formula C13H8ClNOS and a molecular weight of 261.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
PubChem CID13470654
Molecular FormulaC13H8ClNOS
Molecular Weight261.73 g/mol
Exact Mass261.00
IUPAC Name2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile
SMILESN#CC(C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNOS/c14-10-5-3-9(4-6-10)11(8-15)13(16)12-2-1-7-17-12/h1-7,11H
InChIKeyAZBUSOSHMMINOT-UHFFFAOYSA-N
XLogP3.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Acetyl-4-(4-chlorophenyl)-2-propan-2-ylsulfanylthiophene-3-carbonitrile
CID 44480695
(E)-2-benzoyl-3-thiophen-2-ylprop-2-enenitrile
CID 5939422
1-(5-(4-Chlorophenyl)-2-thienyl)ethanone
CID 2763587
2-(5-Benzoylthiophen-2-yl)acetonitrile
CID 2767278
2-[1-(2-Methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
CID 3723106
2-(2-Chlorobenzoyl)-3-(2-thienyl)acrylonitrile
CID 5713776
(4-Chlorophenyl)(thiophen-3-yl)methanone
CID 15812442
2-[5-(4-Chlorobenzoyl)-2-thienyl]acetamide
CID 1486758
(2E)-1-(3,4-dichlorophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 8856717
2-Propen-1-one, 2-(4-chlorophenyl)-1-(2-thienyl)-
CID 3007405
3-(4-Chlorophenyl)-1-(thiophen-2-yl)prop-2-en-1-one
CID 5292843
1-(4-Chlorophenyl)-3-(2-thienyl)prop-2-en-1-one
CID 5376057

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile (CID 13470654) is 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile is N#CC(C(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
The InChIKey is AZBUSOSHMMINOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNOS/c14-10-5-3-9(4-6-10)11(8-15)13(16)12-2-1-7-17-12/h1-7,11H.
What are the key properties of 2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile?
2-(4-chlorophenyl)-3-oxo-3-thiophen-2-ylpropanenitrile has a molecular weight of 261.73 g/mol, XLogP of 3.89, 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-oxo-3-thiophen-2-ylpropanenitrile is sourced from PubChem (CID 13470654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).