2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

C13H10FN3O2 — CID 95917501

IUPAC2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCc1ccc(F)cc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-9-2-3-10(14)8-11(9)17-7-6-16(5-4-15)12(18)13(17)19/h2-3,6-8H,5H2,1H3
InChIKeyLKMKIEHEEYGMSI-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.97
Rot. Bonds2

About 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile

2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (PubChem CID 95917501) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
PubChem CID95917501
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile
SMILESCc1ccc(F)cc1-n1ccn(CC#N)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-9-2-3-10(14)8-11(9)17-7-6-16(5-4-15)12(18)13(17)19/h2-3,6-8H,5H2,1H3
InChIKeyLKMKIEHEEYGMSI-UHFFFAOYSA-N
XLogP0.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile (CID 95917501) is 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is Cc1ccc(F)cc1-n1ccn(CC#N)c(=O)c1=O.
What is the InChIKey of 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
The InChIKey is LKMKIEHEEYGMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-9-2-3-10(14)8-11(9)17-7-6-16(5-4-15)12(18)13(17)19/h2-3,6-8H,5H2,1H3.
What are the key properties of 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile?
2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile has a molecular weight of 259.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-fluoro-2-methylphenyl)-2,3-dioxopyrazin-1-yl]acetonitrile is sourced from PubChem (CID 95917501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).