5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione

C9H4F3N2O2+ — CID 173312977

IUPAC5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione
SMILESO=C1N=c2cccc(C(F)(F)F)c2=[NH+]C1=O
InChIInChI=1S/C9H3F3N2O2/c10-9(11,12)4-2-1-3-5-6(4)14-8(16)7(15)13-5/h1-3H/p+1
InChIKeyVLKOTBDIVSEBJM-UHFFFAOYSA-O
MW229.14 g/mol
LogP-1.91
Rot. Bonds

About 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione

5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione (PubChem CID 173312977) has the molecular formula C9H4F3N2O2+ and a molecular weight of 229.14 g/mol. Its IUPAC name is 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione.

Molecular Properties

Compound Name5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione
PubChem CID173312977
Molecular FormulaC9H4F3N2O2+
Molecular Weight229.14 g/mol
Exact Mass229.02
IUPAC Name5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione
SMILESO=C1N=c2cccc(C(F)(F)F)c2=[NH+]C1=O
InChIInChI=1S/C9H3F3N2O2/c10-9(11,12)4-2-1-3-5-6(4)14-8(16)7(15)13-5/h1-3H/p+1
InChIKeyVLKOTBDIVSEBJM-UHFFFAOYSA-O
XLogP-1.91
TPSA60.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione?
The IUPAC name of 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione (CID 173312977) is 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione.
What is the SMILES notation for 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione?
The canonical SMILES for 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione is O=C1N=c2cccc(C(F)(F)F)c2=[NH+]C1=O.
What is the InChIKey of 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione?
The InChIKey is VLKOTBDIVSEBJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H3F3N2O2/c10-9(11,12)4-2-1-3-5-6(4)14-8(16)7(15)13-5/h1-3H/p+1.
What are the key properties of 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione?
5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione has a molecular weight of 229.14 g/mol, XLogP of -1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)quinoxalin-4-ium-2,3-dione is sourced from PubChem (CID 173312977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).