5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid

C11H13NO4 — CID 115033798

IUPAC5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)c[nH]c1=O
InChIInChI=1S/C11H13NO4/c13-10-9(11(14)15)5-8(6-12-10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyLFCILJZKEMVTES-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.97
Rot. Bonds2

About 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid

5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 115033798) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID115033798
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)c[nH]c1=O
InChIInChI=1S/C11H13NO4/c13-10-9(11(14)15)5-8(6-12-10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyLFCILJZKEMVTES-UHFFFAOYSA-N
XLogP0.97
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid (CID 115033798) is 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid is O=C(O)c1cc(C2CCOCC2)c[nH]c1=O.
What is the InChIKey of 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is LFCILJZKEMVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10-9(11(14)15)5-8(6-12-10)7-1-3-16-4-2-7/h5-7H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid?
5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 115033798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).