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

C13H10FN3O2 — CID 62885691

IUPAC3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(C#N)cc2F)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-10-3-2-9(7-15)6-11(10)14/h2-6H,8H2,1H3
InChIKeyXYEGKBYZNJDMRU-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.61
Rot. Bonds2

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

3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile (PubChem CID 62885691) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
PubChem CID62885691
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
SMILESCn1ccn(Cc2ccc(C#N)cc2F)c(=O)c1=O
InChIInChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-10-3-2-9(7-15)6-11(10)14/h2-6H,8H2,1H3
InChIKeyXYEGKBYZNJDMRU-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile (CID 62885691) is 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile is Cn1ccn(Cc2ccc(C#N)cc2F)c(=O)c1=O.
What is the InChIKey of 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
The InChIKey is XYEGKBYZNJDMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-16-4-5-17(13(19)12(16)18)8-10-3-2-9(7-15)6-11(10)14/h2-6H,8H2,1H3.
What are the key properties of 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(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 3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 62885691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).