furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone

C15H9F3N2O3 — CID 54612671

IUPACfuran-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone
SMILESCc1ccc2c(c1)nc(C(=O)c1ccco1)c(C(F)(F)F)[n+]2[O-]
InChIInChI=1S/C15H9F3N2O3/c1-8-4-5-10-9(7-8)19-12(13(21)11-3-2-6-23-11)14(20(10)22)15(16,17)18/h2-7H,1H3
InChIKeyRYPJOMJNRLVMBH-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.02
Rot. Bonds2

About furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone

furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone (PubChem CID 54612671) has the molecular formula C15H9F3N2O3 and a molecular weight of 322.24 g/mol. Its IUPAC name is furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone
PubChem CID54612671
Molecular FormulaC15H9F3N2O3
Molecular Weight322.24 g/mol
Exact Mass322.06
IUPAC Namefuran-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone
SMILESCc1ccc2c(c1)nc(C(=O)c1ccco1)c(C(F)(F)F)[n+]2[O-]
InChIInChI=1S/C15H9F3N2O3/c1-8-4-5-10-9(7-8)19-12(13(21)11-3-2-6-23-11)14(20(10)22)15(16,17)18/h2-7H,1H3
InChIKeyRYPJOMJNRLVMBH-UHFFFAOYSA-N
XLogP3.02
TPSA70.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone?
The IUPAC name of furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone (CID 54612671) is furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone.
What is the SMILES notation for furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone?
The canonical SMILES for furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone is Cc1ccc2c(c1)nc(C(=O)c1ccco1)c(C(F)(F)F)[n+]2[O-].
What is the InChIKey of furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone?
The InChIKey is RYPJOMJNRLVMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O3/c1-8-4-5-10-9(7-8)19-12(13(21)11-3-2-6-23-11)14(20(10)22)15(16,17)18/h2-7H,1H3.
What are the key properties of furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone?
furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone has a molecular weight of 322.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[7-methyl-4-oxido-3-(trifluoromethyl)quinoxalin-4-ium-2-yl]methanone is sourced from PubChem (CID 54612671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).