6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile

C18H12F3N3O3 — CID 25111574

IUPAC6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
SMILESCc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(OC(F)(F)F)cc1)n2[O-]
InChIInChI=1S/C18H12F3N3O3/c1-10-7-14-15(8-11(10)2)24(26)17(16(9-22)23(14)25)12-3-5-13(6-4-12)27-18(19,20)21/h3-8H,1-2H3
InChIKeyAWLSIUNBAMYQFS-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.96
Rot. Bonds2

About 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile

6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile (PubChem CID 25111574) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
PubChem CID25111574
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile
SMILESCc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(OC(F)(F)F)cc1)n2[O-]
InChIInChI=1S/C18H12F3N3O3/c1-10-7-14-15(8-11(10)2)24(26)17(16(9-22)23(14)25)12-3-5-13(6-4-12)27-18(19,20)21/h3-8H,1-2H3
InChIKeyAWLSIUNBAMYQFS-UHFFFAOYSA-N
XLogP3.96
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.96
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 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile (CID 25111574) is 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile is Cc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(OC(F)(F)F)cc1)n2[O-].
What is the InChIKey of 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
The InChIKey is AWLSIUNBAMYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-10-7-14-15(8-11(10)2)24(26)17(16(9-22)23(14)25)12-3-5-13(6-4-12)27-18(19,20)21/h3-8H,1-2H3.
What are the key properties of 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile?
6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile has a molecular weight of 375.31 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-oxido-1-oxo-3-[4-(trifluoromethoxy)phenyl]quinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 25111574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).