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

C9H9NO3 — CID 437

IUPAC4-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1cccnc1
InChIInChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyJGSUNMCABQUBOY-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.13
Rot. Bonds4

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

4-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 437) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 4-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID437
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name4-oxo-4-pyridin-3-ylbutanoic acid
SMILESO=C(O)CCC(=O)c1cccnc1
InChIInChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)
InChIKeyJGSUNMCABQUBOY-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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Related Compounds

4-(Methylnitrosamino)-1-(3-Pyridyl)-1-Butanone
CID 47289
3-Acetylpyridine
CID 9589
Phenyl-3-pyridinylmethanone
CID 21540
3-Acetyl-6-methylpyridine
CID 95292
3-Pyridinebutanoic acid
CID 114
3-(Pyridin-3-yl)benzoic acid
CID 2795575
3-(Pyridin-4-yl)propanoic acid
CID 233243
3-(Pyridin-3-yl)propanoic acid
CID 259624
Ethanedione, di-3-pyridinyl-
CID 260384
gamma-Oxo-3-pyridinebutanal
CID 115084
5-Phenylpyridine-3-carboxylic acid
CID 346160
4-Pyridin-3-yl-benzoic acid
CID 1515244

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 4-oxo-4-pyridin-3-ylbutanoic acid (CID 437) is 4-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 4-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 4-oxo-4-pyridin-3-ylbutanoic acid is O=C(O)CCC(=O)c1cccnc1.
What is the InChIKey of 4-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is JGSUNMCABQUBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13).
What are the key properties of 4-oxo-4-pyridin-3-ylbutanoic acid?
4-oxo-4-pyridin-3-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-3-ylbutanoic acid is sourced from PubChem (CID 437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).