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

C17H10F3N3O4 — CID 25111137

IUPAC7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O
InChIInChI=1S/C17H10F3N3O4/c1-26-12-6-7-13-14(8-12)22(24)15(9-21)16(23(13)25)10-2-4-11(5-3-10)27-17(18,19)20/h2-8H,1H3
InChIKeyOZTCYWBPMRQJHJ-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.35
Rot. Bonds3

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

7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111137) has the molecular formula C17H10F3N3O4 and a molecular weight of 377.28 g/mol. Its IUPAC name is 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
PubChem CID25111137
Molecular FormulaC17H10F3N3O4
Molecular Weight377.28 g/mol
Exact Mass377.06
IUPAC Name7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O
InChIInChI=1S/C17H10F3N3O4/c1-26-12-6-7-13-14(8-12)22(24)15(9-21)16(23(13)25)10-2-4-11(5-3-10)27-17(18,19)20/h2-8H,1H3
InChIKeyOZTCYWBPMRQJHJ-UHFFFAOYSA-N
XLogP3.35
TPSA93.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile (CID 25111137) is 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is COc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(OC(F)(F)F)cc1)[n+]2=O.
What is the InChIKey of 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
The InChIKey is OZTCYWBPMRQJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O4/c1-26-12-6-7-13-14(8-12)22(24)15(9-21)16(23(13)25)10-2-4-11(5-3-10)27-17(18,19)20/h2-8H,1H3.
What are the key properties of 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile?
7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile has a molecular weight of 377.28 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).