3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

C16H10FN3O2 — CID 25110647

IUPAC3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O
InChIInChI=1S/C16H10FN3O2/c1-10-2-7-13-14(8-10)19(21)15(9-18)16(20(13)22)11-3-5-12(17)6-4-11/h2-8H,1H3
InChIKeyVQAVIXCRWFQAHT-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.89
Rot. Bonds1

About 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile

3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 25110647) has the molecular formula C16H10FN3O2 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID25110647
Molecular FormulaC16H10FN3O2
Molecular Weight295.27 g/mol
Exact Mass295.08
IUPAC Name3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O
InChIInChI=1S/C16H10FN3O2/c1-10-2-7-13-14(8-10)19(21)15(9-18)16(20(13)22)11-3-5-12(17)6-4-11/h2-8H,1H3
InChIKeyVQAVIXCRWFQAHT-UHFFFAOYSA-N
XLogP2.89
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.89
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)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 25110647) is 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is Cc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O.
What is the InChIKey of 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is VQAVIXCRWFQAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2/c1-10-2-7-13-14(8-10)19(21)15(9-18)16(20(13)22)11-3-5-12(17)6-4-11/h2-8H,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 295.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methyl-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25110647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).