3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid

C8H7NO3 — CID 2784751

IUPAC3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C8H7NO3/c10-7-3-1-6(5-9-7)2-4-8(11)12/h1-5H,(H,9,10)(H,11,12)
InChIKeyGPGCFLDKCNSBSH-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.47
Rot. Bonds2

About 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid

3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid (PubChem CID 2784751) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid
PubChem CID2784751
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(=O)[nH]c1
InChIInChI=1S/C8H7NO3/c10-7-3-1-6(5-9-7)2-4-8(11)12/h1-5H,(H,9,10)(H,11,12)
InChIKeyGPGCFLDKCNSBSH-UHFFFAOYSA-N
XLogP0.47
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxynicotinic acid
CID 72924
6-Hydroxynicotinate(1-)
CID 6920198
2-Hydroxyisonicotinic Acid
CID 280756
2-Hydroxyisonicotinate
CID 15944657
2-Methyl-5-vinylpyridine-acrylic acid
CID 129675335
2-Vinylpyridine-acrylic acid
CID 129675551
(E)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
CID 69077757
3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
CID 69077758
3-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]prop-2-enoic acid
CID 169460861
3-(6-Oxo-5-(trifluoromethyl)-1,6-dihydropyridin-3-yl)acrylic acid
CID 169598855
fluoro 6-oxo-1H-pyridine-3-carboxylate
CID 175214304
(E)-pent-2-enedioic acid;1H-pyridin-2-one
CID 139058194

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid?
The IUPAC name of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid (CID 2784751) is 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid?
The canonical SMILES for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc(=O)[nH]c1.
What is the InChIKey of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid?
The InChIKey is GPGCFLDKCNSBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-7-3-1-6(5-9-7)2-4-8(11)12/h1-5H,(H,9,10)(H,11,12).
What are the key properties of 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid?
3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid has a molecular weight of 165.15 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyridin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2784751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).