2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid

C9H9NO3 — CID 70435479

IUPAC2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid
SMILESC=CCc1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H9NO3/c1-2-3-6-4-5-7(9(12)13)8(11)10-6/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeyVCUHOVKERILPMB-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.80
Rot. Bonds3

About 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid

2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid (PubChem CID 70435479) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid
PubChem CID70435479
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid
SMILESC=CCc1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H9NO3/c1-2-3-6-4-5-7(9(12)13)8(11)10-6/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeyVCUHOVKERILPMB-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid (CID 70435479) is 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid is C=CCc1ccc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid?
The InChIKey is VCUHOVKERILPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-2-3-6-4-5-7(9(12)13)8(11)10-6/h2,4-5H,1,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid?
2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid has a molecular weight of 179.17 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-prop-2-enyl-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70435479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).