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

C13H11N3O2 — CID 166951514

IUPAC4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)
InChIKeyKYIGSCSIVGCTIB-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.72
Rot. Bonds3

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

4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile (PubChem CID 166951514) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile
PubChem CID166951514
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1
InChIInChI=1S/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18)
InChIKeyKYIGSCSIVGCTIB-UHFFFAOYSA-N
XLogP0.72
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.72
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]benzonitrile?
The IUPAC name of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile (CID 166951514) is 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile is N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile?
The InChIKey is KYIGSCSIVGCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-7-10-3-1-9(2-4-10)5-6-11-8-15-12(17)13(18)16-11/h1-4,8H,5-6H2,(H,15,17)(H,16,18).
What are the key properties of 4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile?
4-[2-(5,6-dioxo-1,4-dihydropyrazin-2-yl)ethyl]benzonitrile has a molecular weight of 241.25 g/mol, XLogP of 0.72, 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]benzonitrile is sourced from PubChem (CID 166951514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).