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

C17H7F6N3O3 — CID 25111679

IUPAC1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C17H7F6N3O3/c18-16(19,20)10-3-6-12-13(7-10)25(27)14(8-24)15(26(12)28)9-1-4-11(5-2-9)29-17(21,22)23/h1-7H
InChIKeyNPGOMSITGJCPQB-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.36
Rot. Bonds2

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

1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (PubChem CID 25111679) has the molecular formula C17H7F6N3O3 and a molecular weight of 415.25 g/mol. Its IUPAC name is 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
PubChem CID25111679
Molecular FormulaC17H7F6N3O3
Molecular Weight415.25 g/mol
Exact Mass415.04
IUPAC Name1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-]
InChIInChI=1S/C17H7F6N3O3/c18-16(19,20)10-3-6-12-13(7-10)25(27)14(8-24)15(26(12)28)9-1-4-11(5-2-9)29-17(21,22)23/h1-7H
InChIKeyNPGOMSITGJCPQB-UHFFFAOYSA-N
XLogP4.36
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.36
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 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile (CID 25111679) is 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1[O-].
What is the InChIKey of 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
The InChIKey is NPGOMSITGJCPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6N3O3/c18-16(19,20)10-3-6-12-13(7-10)25(27)14(8-24)15(26(12)28)9-1-4-11(5-2-9)29-17(21,22)23/h1-7H.
What are the key properties of 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile?
1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile has a molecular weight of 415.25 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-oxo-3-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).