2-oxo-4-pyridin-3-ylbutanoic acid

C9H9NO3 — CID 12014964

IUPAC2-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)C(=O)CCc1cccnc1
InChIInChI=1S/C9H9NO3/c11-8(9(12)13)4-3-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyRZIQBEHGWBFYKL-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.67
Rot. Bonds4

About 2-oxo-4-pyridin-3-ylbutanoic acid

2-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 12014964) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID12014964
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)C(=O)CCc1cccnc1
InChIInChI=1S/C9H9NO3/c11-8(9(12)13)4-3-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyRZIQBEHGWBFYKL-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
pyrazine-2,5-dicarboxamide;bis(3-pyridin-3-ylpropanoic acid)
CID 122691217
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
1-(2-chlorophenyl)-3-pyridin-3-ylpropan-1-one
CID 105081413
CID 66868100
CID 66868100
3-pyridin-3-yl-2-sulfanylidenepropanoic acid
CID 7376223

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-oxo-4-pyridin-3-ylbutanoic acid (CID 12014964) is 2-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-oxo-4-pyridin-3-ylbutanoic acid is O=C(O)C(=O)CCc1cccnc1.
What is the InChIKey of 2-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is RZIQBEHGWBFYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8(9(12)13)4-3-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 2-oxo-4-pyridin-3-ylbutanoic acid?
2-oxo-4-pyridin-3-ylbutanoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 12014964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).