2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid

C9H7NO3 — CID 82902412

IUPAC2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C9H7NO3/c1-2-4-10-5-3-7(9(12)13)6-8(10)11/h1,3,5-6H,4H2,(H,12,13)
InChIKeyOHVQWLBDLNNSBW-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.18
Rot. Bonds2

About 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid

2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid (PubChem CID 82902412) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
PubChem CID82902412
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid
SMILESC#CCn1ccc(C(=O)O)cc1=O
InChIInChI=1S/C9H7NO3/c1-2-4-10-5-3-7(9(12)13)6-8(10)11/h1,3,5-6H,4H2,(H,12,13)
InChIKeyOHVQWLBDLNNSBW-UHFFFAOYSA-N
XLogP0.18
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid?
The IUPAC name of 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid (CID 82902412) is 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid is C#CCn1ccc(C(=O)O)cc1=O.
What is the InChIKey of 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid?
The InChIKey is OHVQWLBDLNNSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-2-4-10-5-3-7(9(12)13)6-8(10)11/h1,3,5-6H,4H2,(H,12,13).
What are the key properties of 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid?
2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-prop-2-ynylpyridine-4-carboxylic acid is sourced from PubChem (CID 82902412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).