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

C17H10F3N3O3 — CID 25111251

IUPAC3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)n([O-])c3cc(C(F)(F)F)ccc3[n+]2=O)cc1
InChIInChI=1S/C17H10F3N3O3/c1-26-12-5-2-10(3-6-12)16-15(9-21)22(24)14-8-11(17(18,19)20)4-7-13(14)23(16)25/h2-8H,1H3
InChIKeyMWHMCPRKRJXQGT-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.47
Rot. Bonds2

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

3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111251) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
PubChem CID25111251
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc(-c2c(C#N)n([O-])c3cc(C(F)(F)F)ccc3[n+]2=O)cc1
InChIInChI=1S/C17H10F3N3O3/c1-26-12-5-2-10(3-6-12)16-15(9-21)22(24)14-8-11(17(18,19)20)4-7-13(14)23(16)25/h2-8H,1H3
InChIKeyMWHMCPRKRJXQGT-UHFFFAOYSA-N
XLogP3.47
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (CID 25111251) is 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is COc1ccc(-c2c(C#N)n([O-])c3cc(C(F)(F)F)ccc3[n+]2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The InChIKey is MWHMCPRKRJXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c1-26-12-5-2-10(3-6-12)16-15(9-21)22(24)14-8-11(17(18,19)20)4-7-13(14)23(16)25/h2-8H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile has a molecular weight of 361.28 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).