6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid

C16H13NO4 — CID 82099856

IUPAC6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
SMILESC#CCn1c(-c2ccc(OC)cc2)ccc(C(=O)O)c1=O
InChIInChI=1S/C16H13NO4/c1-3-10-17-14(9-8-13(15(17)18)16(19)20)11-4-6-12(21-2)7-5-11/h1,4-9H,10H2,2H3,(H,19,20)
InChIKeyCRZBRVLRBSFION-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.86
Rot. Bonds4

About 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid

6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid (PubChem CID 82099856) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
PubChem CID82099856
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid
SMILESC#CCn1c(-c2ccc(OC)cc2)ccc(C(=O)O)c1=O
InChIInChI=1S/C16H13NO4/c1-3-10-17-14(9-8-13(15(17)18)16(19)20)11-4-6-12(21-2)7-5-11/h1,4-9H,10H2,2H3,(H,19,20)
InChIKeyCRZBRVLRBSFION-UHFFFAOYSA-N
XLogP1.86
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The IUPAC name of 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid (CID 82099856) is 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid is C#CCn1c(-c2ccc(OC)cc2)ccc(C(=O)O)c1=O.
What is the InChIKey of 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
The InChIKey is CRZBRVLRBSFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-3-10-17-14(9-8-13(15(17)18)16(19)20)11-4-6-12(21-2)7-5-11/h1,4-9H,10H2,2H3,(H,19,20).
What are the key properties of 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid?
6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carboxylic acid is sourced from PubChem (CID 82099856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).