2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid

C9H7NO3 — CID 169459148

IUPAC2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid
SMILESO=CC=Cc1ncccc1C(=O)O
InChIInChI=1S/C9H7NO3/c11-6-2-4-8-7(9(12)13)3-1-5-10-8/h1-6H,(H,12,13)
InChIKeyWLFUYEFIMWSSNY-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.99
Rot. Bonds3

About 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid

2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid (PubChem CID 169459148) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid
PubChem CID169459148
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid
SMILESO=CC=Cc1ncccc1C(=O)O
InChIInChI=1S/C9H7NO3/c11-6-2-4-8-7(9(12)13)3-1-5-10-8/h1-6H,(H,12,13)
InChIKeyWLFUYEFIMWSSNY-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 ≤ 500177.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid (CID 169459148) is 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid is O=CC=Cc1ncccc1C(=O)O.
What is the InChIKey of 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
The InChIKey is WLFUYEFIMWSSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-6-2-4-8-7(9(12)13)3-1-5-10-8/h1-6H,(H,12,13).
What are the key properties of 2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid?
2-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid has a molecular weight of 177.16 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-(3-oxoprop-1-enyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 169459148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).