[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone

C14H6ClF3N2O3 — CID 54612672

IUPAC[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C14H6ClF3N2O3/c15-7-3-4-8-9(6-7)20(22)11(13(19-8)14(16,17)18)12(21)10-2-1-5-23-10/h1-6H
InChIKeyAAESIUWKQAMLGA-UHFFFAOYSA-N
MW342.66 g/mol
LogP3.36
Rot. Bonds2

About [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone

[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone (PubChem CID 54612672) has the molecular formula C14H6ClF3N2O3 and a molecular weight of 342.66 g/mol. Its IUPAC name is [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone
PubChem CID54612672
Molecular FormulaC14H6ClF3N2O3
Molecular Weight342.66 g/mol
Exact Mass342.00
IUPAC Name[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C14H6ClF3N2O3/c15-7-3-4-8-9(6-7)20(22)11(13(19-8)14(16,17)18)12(21)10-2-1-5-23-10/h1-6H
InChIKeyAAESIUWKQAMLGA-UHFFFAOYSA-N
XLogP3.36
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone (CID 54612672) is [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(Cl)cc2[n+]1[O-].
What is the InChIKey of [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone?
The InChIKey is AAESIUWKQAMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF3N2O3/c15-7-3-4-8-9(6-7)20(22)11(13(19-8)14(16,17)18)12(21)10-2-1-5-23-10/h1-6H.
What are the key properties of [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone?
[7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone has a molecular weight of 342.66 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-oxido-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 54612672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).