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

C13H13FN2O2 — CID 4114340

IUPAC2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-]
InChIInChI=1S/C13H13FN2O2/c1-8-9(2)16(18)13(10(3)15(8)17)11-4-6-12(14)7-5-11/h4-7H,1-3H3
InChIKeyNYJRVHSLOMBXHM-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.48
Rot. Bonds1

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

2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide (PubChem CID 4114340) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
PubChem CID4114340
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide
SMILESCc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-]
InChIInChI=1S/C13H13FN2O2/c1-8-9(2)16(18)13(10(3)15(8)17)11-4-6-12(14)7-5-11/h4-7H,1-3H3
InChIKeyNYJRVHSLOMBXHM-UHFFFAOYSA-N
XLogP2.48
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.48
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-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The IUPAC name of 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide (CID 4114340) is 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide.
What is the SMILES notation for 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The canonical SMILES for 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide is Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1[O-].
What is the InChIKey of 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
The InChIKey is NYJRVHSLOMBXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-9(2)16(18)13(10(3)15(8)17)11-4-6-12(14)7-5-11/h4-7H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide?
2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide has a molecular weight of 248.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,5,6-trimethyl-4-oxidopyrazin-1-ium 1-oxide is sourced from PubChem (CID 4114340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).