2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile

C13H10FN3O2 — CID 107881999

IUPAC2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(F)c(C#N)c2)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-9-2-3-11(14)10(6-9)7-15/h2-6H,8H2,1H3
InChIKeyXILBIMDWVYJBIH-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.61
Rot. Bonds2

About 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile

2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile (PubChem CID 107881999) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
PubChem CID107881999
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(F)c(C#N)c2)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-9-2-3-11(14)10(6-9)7-15/h2-6H,8H2,1H3
InChIKeyXILBIMDWVYJBIH-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 62885691
5-[(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880877
5-[(1-tert-butyl-5-oxo-1,2,4-triazol-4-yl)methyl]-2-fluorobenzonitrile
CID 86793111
1-[(3-cyano-4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107887296
5-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzonitrile
CID 107880903
1-[(4-bromophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62886037
5-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107885724
5-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107881969
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883296

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile (CID 107881999) is 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile is Cn1ccn(Cc2ccc(F)c(C#N)c2)c(=O)c1=O.
What is the InChIKey of 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The InChIKey is XILBIMDWVYJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-9-2-3-11(14)10(6-9)7-15/h2-6H,8H2,1H3.
What are the key properties of 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile has a molecular weight of 259.24 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107881999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).