4-oxo-4-pyridin-2-ylbutanoic acid

C9H9NO3 — CID 2760269

IUPAC4-oxo-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccccn1
InChIInChI=1S/C9H9NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,12,13)
InChIKeyCVKJOHUNVFCNJV-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.13
Rot. Bonds4

About 4-oxo-4-pyridin-2-ylbutanoic acid

4-oxo-4-pyridin-2-ylbutanoic acid (PubChem CID 2760269) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-oxo-4-pyridin-2-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-pyridin-2-ylbutanoic acid
PubChem CID2760269
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name4-oxo-4-pyridin-2-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1ccccn1
InChIInChI=1S/C9H9NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,12,13)
InChIKeyCVKJOHUNVFCNJV-UHFFFAOYSA-N
XLogP1.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pyridin-2-ylbutanoic acid?
The IUPAC name of 4-oxo-4-pyridin-2-ylbutanoic acid (CID 2760269) is 4-oxo-4-pyridin-2-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-pyridin-2-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-pyridin-2-ylbutanoic acid is O=C(O)CCC(=O)c1ccccn1.
What is the InChIKey of 4-oxo-4-pyridin-2-ylbutanoic acid?
The InChIKey is CVKJOHUNVFCNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8(4-5-9(12)13)7-3-1-2-6-10-7/h1-3,6H,4-5H2,(H,12,13).
What are the key properties of 4-oxo-4-pyridin-2-ylbutanoic acid?
4-oxo-4-pyridin-2-ylbutanoic acid has a molecular weight of 179.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pyridin-2-ylbutanoic acid is sourced from PubChem (CID 2760269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).