2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide

C14H15FN2O2 — CID 2292015

IUPAC2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8-7-12(5-6-13(8)15)14-11(4)16(18)9(2)10(3)17(14)19/h5-7H,1-4H3
InChIKeyURHHBWFZCVUJFS-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.79
Rot. Bonds1

About 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide

2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide (PubChem CID 2292015) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
PubChem CID2292015
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F
InChIInChI=1S/C14H15FN2O2/c1-8-7-12(5-6-13(8)15)14-11(4)16(18)9(2)10(3)17(14)19/h5-7H,1-4H3
InChIKeyURHHBWFZCVUJFS-UHFFFAOYSA-N
XLogP2.79
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide (CID 2292015) is 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide is Cc1cc(-c2c(C)n([O-])c(C)c(C)[n+]2=O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The InChIKey is URHHBWFZCVUJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-8-7-12(5-6-13(8)15)14-11(4)16(18)9(2)10(3)17(14)19/h5-7H,1-4H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide has a molecular weight of 262.28 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide is sourced from PubChem (CID 2292015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).