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

C15H6F6N2O3 — CID 23635780

IUPACfuran-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone
SMILESO=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2[n+]1[O-]
InChIInChI=1S/C15H6F6N2O3/c16-14(17,18)7-3-4-8-9(6-7)23(25)11(13(22-8)15(19,20)21)12(24)10-2-1-5-26-10/h1-6H
InChIKeyLYUHMKBXRGAIQB-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.73
Rot. Bonds2

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

furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone (PubChem CID 23635780) has the molecular formula C15H6F6N2O3 and a molecular weight of 376.21 g/mol. Its IUPAC name is furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone
PubChem CID23635780
Molecular FormulaC15H6F6N2O3
Molecular Weight376.21 g/mol
Exact Mass376.03
IUPAC Namefuran-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone
SMILESO=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2[n+]1[O-]
InChIInChI=1S/C15H6F6N2O3/c16-14(17,18)7-3-4-8-9(6-7)23(25)11(13(22-8)15(19,20)21)12(24)10-2-1-5-26-10/h1-6H
InChIKeyLYUHMKBXRGAIQB-UHFFFAOYSA-N
XLogP3.73
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.73
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 furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone?
The IUPAC name of furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone (CID 23635780) is furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone.
What is the SMILES notation for furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone?
The canonical SMILES for furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone is O=C(c1ccco1)c1c(C(F)(F)F)nc2ccc(C(F)(F)F)cc2[n+]1[O-].
What is the InChIKey of furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone?
The InChIKey is LYUHMKBXRGAIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F6N2O3/c16-14(17,18)7-3-4-8-9(6-7)23(25)11(13(22-8)15(19,20)21)12(24)10-2-1-5-26-10/h1-6H.
What are the key properties of furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone?
furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone has a molecular weight of 376.21 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[1-oxido-3,7-bis(trifluoromethyl)quinoxalin-1-ium-2-yl]methanone is sourced from PubChem (CID 23635780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).