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

C10H4F3N3O2 — CID 10491208

IUPAC1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)6-1-2-8-9(3-6)16(18)7(4-14)5-15(8)17/h1-3,5H
InChIKeyXLBGLGSRPDLSKT-UHFFFAOYSA-N
MW255.16 g/mol
LogP1.79
Rot. Bonds

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

1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (PubChem CID 10491208) has the molecular formula C10H4F3N3O2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
PubChem CID10491208
Molecular FormulaC10H4F3N3O2
Molecular Weight255.16 g/mol
Exact Mass255.03
IUPAC Name1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)6-1-2-8-9(3-6)16(18)7(4-14)5-15(8)17/h1-3,5H
InChIKeyXLBGLGSRPDLSKT-UHFFFAOYSA-N
XLogP1.79
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 51.79
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-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (CID 10491208) is 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is N#Cc1c[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-].
What is the InChIKey of 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The InChIKey is XLBGLGSRPDLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2/c11-10(12,13)6-1-2-8-9(3-6)16(18)7(4-14)5-15(8)17/h1-3,5H.
What are the key properties of 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile has a molecular weight of 255.16 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 10491208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).