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

C16H8F3N3O3 — CID 25111464

IUPAC4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)25-11-7-5-10(6-8-11)15-14(9-20)21(23)12-3-1-2-4-13(12)22(15)24/h1-8H
InChIKeyJBTBLEHJQXGMHW-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.34
Rot. Bonds2

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

4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile (PubChem CID 25111464) has the molecular formula C16H8F3N3O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
PubChem CID25111464
Molecular FormulaC16H8F3N3O3
Molecular Weight347.25 g/mol
Exact Mass347.05
IUPAC Name4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
SMILESN#Cc1c(-c2ccc(OC(F)(F)F)cc2)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)25-11-7-5-10(6-8-11)15-14(9-20)21(23)12-3-1-2-4-13(12)22(15)24/h1-8H
InChIKeyJBTBLEHJQXGMHW-UHFFFAOYSA-N
XLogP3.34
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.34
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 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile (CID 25111464) is 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile is N#Cc1c(-c2ccc(OC(F)(F)F)cc2)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The InChIKey is JBTBLEHJQXGMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O3/c17-16(18,19)25-11-7-5-10(6-8-11)15-14(9-20)21(23)12-3-1-2-4-13(12)22(15)24/h1-8H.
What are the key properties of 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile has a molecular weight of 347.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 25111464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).