6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid

C16H15NO3 — CID 82099715

IUPAC6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
SMILESC=CCn1c(-c2ccc(C)cc2)ccc(C(=O)O)c1=O
InChIInChI=1S/C16H15NO3/c1-3-10-17-14(12-6-4-11(2)5-7-12)9-8-13(15(17)18)16(19)20/h3-9H,1,10H2,2H3,(H,19,20)
InChIKeyADFDKVFQBKWYDV-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.71
Rot. Bonds4

About 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid

6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid (PubChem CID 82099715) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
PubChem CID82099715
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
SMILESC=CCn1c(-c2ccc(C)cc2)ccc(C(=O)O)c1=O
InChIInChI=1S/C16H15NO3/c1-3-10-17-14(12-6-4-11(2)5-7-12)9-8-13(15(17)18)16(19)20/h3-9H,1,10H2,2H3,(H,19,20)
InChIKeyADFDKVFQBKWYDV-UHFFFAOYSA-N
XLogP2.71
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The IUPAC name of 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid (CID 82099715) is 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid is C=CCn1c(-c2ccc(C)cc2)ccc(C(=O)O)c1=O.
What is the InChIKey of 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
The InChIKey is ADFDKVFQBKWYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-3-10-17-14(12-6-4-11(2)5-7-12)9-8-13(15(17)18)16(19)20/h3-9H,1,10H2,2H3,(H,19,20).
What are the key properties of 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid?
6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxylic acid is sourced from PubChem (CID 82099715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).