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

C16H10FN3O3 — CID 25110648

IUPAC3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O
InChIInChI=1S/C16H10FN3O3/c1-23-12-6-7-13-14(8-12)19(21)15(9-18)16(20(13)22)10-2-4-11(17)5-3-10/h2-8H,1H3
InChIKeyDSTMSDFNZDWECI-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.59
Rot. Bonds2

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

3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (PubChem CID 25110648) has the molecular formula C16H10FN3O3 and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
PubChem CID25110648
Molecular FormulaC16H10FN3O3
Molecular Weight311.27 g/mol
Exact Mass311.07
IUPAC Name3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O
InChIInChI=1S/C16H10FN3O3/c1-23-12-6-7-13-14(8-12)19(21)15(9-18)16(20(13)22)10-2-4-11(17)5-3-10/h2-8H,1H3
InChIKeyDSTMSDFNZDWECI-UHFFFAOYSA-N
XLogP2.59
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.59
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'}

Analyze 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile (CID 25110648) is 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is COc1ccc2c(c1)n([O-])c(C#N)c(-c1ccc(F)cc1)[n+]2=O.
What is the InChIKey of 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
The InChIKey is DSTMSDFNZDWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O3/c1-23-12-6-7-13-14(8-12)19(21)15(9-18)16(20(13)22)10-2-4-11(17)5-3-10/h2-8H,1H3.
What are the key properties of 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile?
3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile has a molecular weight of 311.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-methoxy-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25110648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).