3-(6-oxo-1H-pyridin-2-yl)butanoic acid

C9H11NO3 — CID 83875652

IUPAC3-(6-oxo-1H-pyridin-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(=O)[nH]1
InChIInChI=1S/C9H11NO3/c1-6(5-9(12)13)7-3-2-4-8(11)10-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUECJUOVLLZFJNL-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.95
Rot. Bonds3

About 3-(6-oxo-1H-pyridin-2-yl)butanoic acid

3-(6-oxo-1H-pyridin-2-yl)butanoic acid (PubChem CID 83875652) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyridin-2-yl)butanoic acid.

Molecular Properties

Compound Name3-(6-oxo-1H-pyridin-2-yl)butanoic acid
PubChem CID83875652
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name3-(6-oxo-1H-pyridin-2-yl)butanoic acid
SMILESCC(CC(=O)O)c1cccc(=O)[nH]1
InChIInChI=1S/C9H11NO3/c1-6(5-9(12)13)7-3-2-4-8(11)10-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyUECJUOVLLZFJNL-UHFFFAOYSA-N
XLogP0.95
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyridin-2-yl)butanoic acid?
The IUPAC name of 3-(6-oxo-1H-pyridin-2-yl)butanoic acid (CID 83875652) is 3-(6-oxo-1H-pyridin-2-yl)butanoic acid.
What is the SMILES notation for 3-(6-oxo-1H-pyridin-2-yl)butanoic acid?
The canonical SMILES for 3-(6-oxo-1H-pyridin-2-yl)butanoic acid is CC(CC(=O)O)c1cccc(=O)[nH]1.
What is the InChIKey of 3-(6-oxo-1H-pyridin-2-yl)butanoic acid?
The InChIKey is UECJUOVLLZFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6(5-9(12)13)7-3-2-4-8(11)10-7/h2-4,6H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-(6-oxo-1H-pyridin-2-yl)butanoic acid?
3-(6-oxo-1H-pyridin-2-yl)butanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyridin-2-yl)butanoic acid is sourced from PubChem (CID 83875652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).