3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

C17H12FN3O2 — CID 25111461

IUPAC3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(F)cc1)n2[O-]
InChIInChI=1S/C17H12FN3O2/c1-10-7-14-15(8-11(10)2)21(23)17(16(9-19)20(14)22)12-3-5-13(18)6-4-12/h3-8H,1-2H3
InChIKeyCHGOQGQJJITGCQ-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.20
Rot. Bonds1

About 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile

3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (PubChem CID 25111461) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
PubChem CID25111461
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
SMILESCc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(F)cc1)n2[O-]
InChIInChI=1S/C17H12FN3O2/c1-10-7-14-15(8-11(10)2)21(23)17(16(9-19)20(14)22)12-3-5-13(18)6-4-12/h3-8H,1-2H3
InChIKeyCHGOQGQJJITGCQ-UHFFFAOYSA-N
XLogP3.20
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile (CID 25111461) is 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is Cc1cc2c(cc1C)[n+](=O)c(C#N)c(-c1ccc(F)cc1)n2[O-].
What is the InChIKey of 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
The InChIKey is CHGOQGQJJITGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c1-10-7-14-15(8-11(10)2)21(23)17(16(9-19)20(14)22)12-3-5-13(18)6-4-12/h3-8H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile?
3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile has a molecular weight of 309.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile is sourced from PubChem (CID 25111461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).