7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile

C16H11N3O3 — CID 25111353

IUPAC7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccccc1)[n+]2=O
InChIInChI=1S/C16H11N3O3/c1-22-12-7-8-13-14(9-12)18(20)15(10-17)16(19(13)21)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyOJLVUGGLBIOISO-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.45
Rot. Bonds2

About 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile

7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile (PubChem CID 25111353) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile.

Molecular Properties

Compound Name7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
PubChem CID25111353
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile
SMILESCOc1ccc2c(c1)n([O-])c(C#N)c(-c1ccccc1)[n+]2=O
InChIInChI=1S/C16H11N3O3/c1-22-12-7-8-13-14(9-12)18(20)15(10-17)16(19(13)21)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyOJLVUGGLBIOISO-UHFFFAOYSA-N
XLogP2.45
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.45
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 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile?
The IUPAC name of 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile (CID 25111353) is 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile.
What is the SMILES notation for 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile?
The canonical SMILES for 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile is COc1ccc2c(c1)n([O-])c(C#N)c(-c1ccccc1)[n+]2=O.
What is the InChIKey of 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile?
The InChIKey is OJLVUGGLBIOISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c1-22-12-7-8-13-14(9-12)18(20)15(10-17)16(19(13)21)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile?
7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile has a molecular weight of 293.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carbonitrile is sourced from PubChem (CID 25111353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).