1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile

C13H8ClFN2O — CID 82420458

IUPAC1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)cn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2O/c1-8-4-13(18)9(6-16)7-17(8)10-2-3-12(15)11(14)5-10/h2-5,7H,1H3
InChIKeyJQAWWYLVUDEBGH-UHFFFAOYSA-N
MW262.67 g/mol
LogP2.81
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile

1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile (PubChem CID 82420458) has the molecular formula C13H8ClFN2O and a molecular weight of 262.67 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile
PubChem CID82420458
Molecular FormulaC13H8ClFN2O
Molecular Weight262.67 g/mol
Exact Mass262.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile
SMILESCc1cc(=O)c(C#N)cn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H8ClFN2O/c1-8-4-13(18)9(6-16)7-17(8)10-2-3-12(15)11(14)5-10/h2-5,7H,1H3
InChIKeyJQAWWYLVUDEBGH-UHFFFAOYSA-N
XLogP2.81
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile (CID 82420458) is 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile is Cc1cc(=O)c(C#N)cn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile?
The InChIKey is JQAWWYLVUDEBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O/c1-8-4-13(18)9(6-16)7-17(8)10-2-3-12(15)11(14)5-10/h2-5,7H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile?
1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile has a molecular weight of 262.67 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82420458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).