2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile

C14H9Cl2NOS — CID 79803289

IUPAC2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
SMILESCc1cscc1C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NOS/c1-8-6-19-7-10(8)14(18)9(5-17)13-11(15)3-2-4-12(13)16/h2-4,6-7,9H,1H3
InChIKeyDRYKRDQMTZGUEU-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.85
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile

2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile (PubChem CID 79803289) has the molecular formula C14H9Cl2NOS and a molecular weight of 310.21 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
PubChem CID79803289
Molecular FormulaC14H9Cl2NOS
Molecular Weight310.21 g/mol
Exact Mass308.98
IUPAC Name2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
SMILESCc1cscc1C(=O)C(C#N)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H9Cl2NOS/c1-8-6-19-7-10(8)14(18)9(5-17)13-11(15)3-2-4-12(13)16/h2-4,6-7,9H,1H3
InChIKeyDRYKRDQMTZGUEU-UHFFFAOYSA-N
XLogP4.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
2-(2,6-dichlorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43333833
3-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333874
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
3-(2-bromo-4-fluorophenyl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 43333887
2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 43156692
2-(2-chloro-6-fluorophenyl)-3-(3-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334060
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
2-(2-chloro-6-fluorophenyl)-3-(2-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79213195
3-(2-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43157209
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile (CID 79803289) is 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile is Cc1cscc1C(=O)C(C#N)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is DRYKRDQMTZGUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NOS/c1-8-6-19-7-10(8)14(18)9(5-17)13-11(15)3-2-4-12(13)16/h2-4,6-7,9H,1H3.
What are the key properties of 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile?
2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 310.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79803289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).