1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid

C13H17NO4 — CID 106003570

IUPAC1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC2CCCCO2)c1
InChIInChI=1S/C13H17NO4/c15-12-5-4-10(13(16)17)9-14(12)7-6-11-3-1-2-8-18-11/h4-5,9,11H,1-3,6-8H2,(H,16,17)
InChIKeyJLCAUGCGVSVXBT-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.51
Rot. Bonds4

About 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid

1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 106003570) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID106003570
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCC2CCCCO2)c1
InChIInChI=1S/C13H17NO4/c15-12-5-4-10(13(16)17)9-14(12)7-6-11-3-1-2-8-18-11/h4-5,9,11H,1-3,6-8H2,(H,16,17)
InChIKeyJLCAUGCGVSVXBT-UHFFFAOYSA-N
XLogP1.51
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid (CID 106003570) is 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCC2CCCCO2)c1.
What is the InChIKey of 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is JLCAUGCGVSVXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12-5-4-10(13(16)17)9-14(12)7-6-11-3-1-2-8-18-11/h4-5,9,11H,1-3,6-8H2,(H,16,17).
What are the key properties of 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 106003570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).