7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile

C17H10F3N3O3 — CID 25111573

IUPAC7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESCc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O
InChIInChI=1S/C17H10F3N3O3/c1-10-2-7-13-14(8-10)22(24)15(9-21)16(23(13)25)11-3-5-12(6-4-11)26-17(18,19)20/h2-8H,1H3
InChIKeyKPMNGLIETDLZHE-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.65
Rot. Bonds2

About 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile

7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111573) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
PubChem CID25111573
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESCc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O
InChIInChI=1S/C17H10F3N3O3/c1-10-2-7-13-14(8-10)22(24)15(9-21)16(23(13)25)11-3-5-12(6-4-11)26-17(18,19)20/h2-8H,1H3
InChIKeyKPMNGLIETDLZHE-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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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Related Compounds

N-(4-methoxyphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 2837993
3-(4-Fluorophenyl)-7-methoxy-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25110648
7-Chloro-1,4-dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111136
7-Methoxy-1,4-dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111137
2-Quinoxalinecarbonitrile, 7-methoxy-3-phenyl-, 1,4-dioxide
CID 25111353
7-Methoxy-3-(4-methylphenyl)quinoxaline-2-carbonitrile 1,4-dioxide
CID 25111458
1,4-Dioxido-3-[4-(trifluoromethoxy)phenyl]quinoxaline-1,4-diium-2-carbonitrile
CID 25111464
1,4-Dioxido-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxaline-1,4-diium-2-carbonitrile
CID 25111679
8-Methoxyphenazine-2-carbonitrile 5,10-dioxide
CID 349513
3-(4-Methoxyphenyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111026
7-Methoxy-3-(4-methoxyphenyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111134
3-(4-Methoxyphenyl)-6,7-dimethyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111135

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (CID 25111573) is 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is Cc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O.
What is the InChIKey of 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The InChIKey is KPMNGLIETDLZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c1-10-2-7-13-14(8-10)22(24)15(9-21)16(23(13)25)11-3-5-12(6-4-11)26-17(18,19)20/h2-8H,1H3.
What are the key properties of 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile has a molecular weight of 361.28 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).