4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

C14H12N2O5 — CID 70439329

IUPAC4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1c(C2C(C(=O)O)=CNC3=C2C(=O)OC3)ccc[n+]1[O-]
InChIInChI=1S/C14H12N2O5/c1-7-8(3-2-4-16(7)20)11-9(13(17)18)5-15-10-6-21-14(19)12(10)11/h2-5,11,15H,6H2,1H3,(H,17,18)
InChIKeyMEUMLYJPORPHTF-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.09
Rot. Bonds2

About 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid

4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 70439329) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
PubChem CID70439329
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1c(C2C(C(=O)O)=CNC3=C2C(=O)OC3)ccc[n+]1[O-]
InChIInChI=1S/C14H12N2O5/c1-7-8(3-2-4-16(7)20)11-9(13(17)18)5-15-10-6-21-14(19)12(10)11/h2-5,11,15H,6H2,1H3,(H,17,18)
InChIKeyMEUMLYJPORPHTF-UHFFFAOYSA-N
XLogP0.09
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.09
H-Bond Donors ≤ 52
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 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid (CID 70439329) is 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is Cc1c(C2C(C(=O)O)=CNC3=C2C(=O)OC3)ccc[n+]1[O-].
What is the InChIKey of 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is MEUMLYJPORPHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-7-8(3-2-4-16(7)20)11-9(13(17)18)5-15-10-6-21-14(19)12(10)11/h2-5,11,15H,6H2,1H3,(H,17,18).
What are the key properties of 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid?
4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-oxidopyridin-1-ium-3-yl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 70439329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).