(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

C17H14N2O6 — CID 664947

IUPAC(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H14N2O6/c1-10(20)16-13(9-25-17(21)15-4-3-7-24-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3
InChIKeyHEQLCKXPGPYMDC-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.03
Rot. Bonds5

About (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate

(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (PubChem CID 664947) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
PubChem CID664947
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
SMILESCOc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1
InChIInChI=1S/C17H14N2O6/c1-10(20)16-13(9-25-17(21)15-4-3-7-24-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3
InChIKeyHEQLCKXPGPYMDC-UHFFFAOYSA-N
XLogP2.03
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The IUPAC name of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate (CID 664947) is (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate.
What is the SMILES notation for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The canonical SMILES for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is COc1ccc2nc(COC(=O)c3ccco3)c(C(C)=O)[n+]([O-])c2c1.
What is the InChIKey of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
The InChIKey is HEQLCKXPGPYMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-10(20)16-13(9-25-17(21)15-4-3-7-24-15)18-12-6-5-11(23-2)8-14(12)19(16)22/h3-8H,9H2,1-2H3.
What are the key properties of (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate?
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate is sourced from PubChem (CID 664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).