4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid

C9H9NO3 — CID 170484561

IUPAC4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C9H9NO3/c11-8-5-4-7(6-10-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,10,11)(H,12,13)
InChIKeyIKTNJMRMTVXHBJ-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.86
Rot. Bonds3

About 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid

4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid (PubChem CID 170484561) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
PubChem CID170484561
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C9H9NO3/c11-8-5-4-7(6-10-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,10,11)(H,12,13)
InChIKeyIKTNJMRMTVXHBJ-UHFFFAOYSA-N
XLogP0.86
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-hydroxyprop-1-enyl)-1H-pyridin-2-one
CID 169454229
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
4-[4-(hydroxymethyl)phenyl]but-3-enoic acid
CID 170483181
4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170483915
(E)-4-[4-(4-oxo-1-pyridinyl)phenyl]but-3-enoic acid
CID 15045273
3-(6-oxo-1H-pyridin-3-yl)prop-2-enenitrile
CID 131602880
4-(4-oxo-1H-pyridin-2-yl)but-3-enoic acid
CID 170483086
4-[4-(hydrazinecarbonyl)phenyl]but-3-enoic acid
CID 170483911
4-(3-bromo-4-methylphenyl)but-3-enoic acid
CID 170484571
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
(E)-4-thiophen-3-ylbut-3-enoic acid
CID 23369401
[(Z)-3-phenylprop-2-enyl] 6-oxo-1H-pyridine-3-carboxylate
CID 94144590

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The IUPAC name of 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid (CID 170484561) is 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid.
What is the SMILES notation for 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The canonical SMILES for 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid is O=C(O)CC=Cc1ccc(=O)[nH]c1.
What is the InChIKey of 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
The InChIKey is IKTNJMRMTVXHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-8-5-4-7(6-10-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,10,11)(H,12,13).
What are the key properties of 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid?
4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid has a molecular weight of 179.17 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid is sourced from PubChem (CID 170484561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).