[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone

C16H8ClF3N2O3 — CID 53248308

IUPAC[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(F)(F)F)n([O-])c2cc(Cl)ccc2[n+]1=O
InChIInChI=1S/C16H8ClF3N2O3/c17-10-6-7-11-12(8-10)22(25)15(16(18,19)20)13(21(11)24)14(23)9-4-2-1-3-5-9/h1-8H
InChIKeyPIRCHMJUFZKCGH-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.80
Rot. Bonds2

About [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone

[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone (PubChem CID 53248308) has the molecular formula C16H8ClF3N2O3 and a molecular weight of 368.70 g/mol. Its IUPAC name is [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone
PubChem CID53248308
Molecular FormulaC16H8ClF3N2O3
Molecular Weight368.70 g/mol
Exact Mass368.02
IUPAC Name[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(F)(F)F)n([O-])c2cc(Cl)ccc2[n+]1=O
InChIInChI=1S/C16H8ClF3N2O3/c17-10-6-7-11-12(8-10)22(25)15(16(18,19)20)13(21(11)24)14(23)9-4-2-1-3-5-9/h1-8H
InChIKeyPIRCHMJUFZKCGH-UHFFFAOYSA-N
XLogP3.80
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.80
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 [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone?
The IUPAC name of [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone (CID 53248308) is [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone.
What is the SMILES notation for [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone?
The canonical SMILES for [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone is O=C(c1ccccc1)c1c(C(F)(F)F)n([O-])c2cc(Cl)ccc2[n+]1=O.
What is the InChIKey of [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone?
The InChIKey is PIRCHMJUFZKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N2O3/c17-10-6-7-11-12(8-10)22(25)15(16(18,19)20)13(21(11)24)14(23)9-4-2-1-3-5-9/h1-8H.
What are the key properties of [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone?
[6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone has a molecular weight of 368.70 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-oxido-1-oxo-3-(trifluoromethyl)quinoxalin-1-ium-2-yl]-phenylmethanone is sourced from PubChem (CID 53248308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).