1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile

C16H8F3N3O2 — CID 25111249

IUPAC1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C16H8F3N3O2/c17-16(18,19)11-6-7-12-13(8-11)21(23)14(9-20)15(22(12)24)10-4-2-1-3-5-10/h1-8H
InChIKeyYXHXUMYMIPFTJC-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.46
Rot. Bonds1

About 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile

1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111249) has the molecular formula C16H8F3N3O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
PubChem CID25111249
Molecular FormulaC16H8F3N3O2
Molecular Weight331.25 g/mol
Exact Mass331.06
IUPAC Name1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccccc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C16H8F3N3O2/c17-16(18,19)11-6-7-12-13(8-11)21(23)14(9-20)15(22(12)24)10-4-2-1-3-5-10/h1-8H
InChIKeyYXHXUMYMIPFTJC-UHFFFAOYSA-N
XLogP3.46
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.46
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 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (CID 25111249) is 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is N#Cc1c(-c2ccccc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-].
What is the InChIKey of 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The InChIKey is YXHXUMYMIPFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O2/c17-16(18,19)11-6-7-12-13(8-11)21(23)14(9-20)15(22(12)24)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile has a molecular weight of 331.25 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-oxo-3-phenyl-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).