4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile

C13H10FN3O2 — CID 166951516

IUPAC4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIInChI=1S/C13H10FN3O2/c14-11-5-8(1-3-9(11)6-15)2-4-10-7-16-12(18)13(19)17-10/h1,3,5,7H,2,4H2,(H,16,18)(H,17,19)
InChIKeyWZPAVNDRAIXCEX-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.86
Rot. Bonds3

About 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile

4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile (PubChem CID 166951516) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile
PubChem CID166951516
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIInChI=1S/C13H10FN3O2/c14-11-5-8(1-3-9(11)6-15)2-4-10-7-16-12(18)13(19)17-10/h1,3,5,7H,2,4H2,(H,16,18)(H,17,19)
InChIKeyWZPAVNDRAIXCEX-UHFFFAOYSA-N
XLogP0.86
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile (CID 166951516) is 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile is N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1F.
What is the InChIKey of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile?
The InChIKey is WZPAVNDRAIXCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c14-11-5-8(1-3-9(11)6-15)2-4-10-7-16-12(18)13(19)17-10/h1,3,5,7H,2,4H2,(H,16,18)(H,17,19).
What are the key properties of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile?
4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile has a molecular weight of 259.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 166951516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).