2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid

C9H9NO3 — CID 68811515

IUPAC2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccncc1
InChIInChI=1S/C9H9NO3/c1-6(9(12)13)8(11)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13)
InChIKeyXEKAJWUECONDDC-UHFFFAOYSA-N
MW179.18 g/mol
LogP0.99
Rot. Bonds3

About 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid

2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid (PubChem CID 68811515) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid
PubChem CID68811515
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid
SMILESCC(C(=O)O)C(=O)c1ccncc1
InChIInChI=1S/C9H9NO3/c1-6(9(12)13)8(11)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13)
InChIKeyXEKAJWUECONDDC-UHFFFAOYSA-N
XLogP0.99
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid (CID 68811515) is 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid is CC(C(=O)O)C(=O)c1ccncc1.
What is the InChIKey of 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid?
The InChIKey is XEKAJWUECONDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(9(12)13)8(11)7-2-4-10-5-3-7/h2-6H,1H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid?
2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid has a molecular weight of 179.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 68811515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).