3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one

C16H14NO3+ — CID 126959225

IUPAC3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(C=CC(=O)c2cc[n+](O)cc2)cc1
InChIInChI=1S/C16H14NO3/c1-12(18)14-5-2-13(3-6-14)4-7-16(19)15-8-10-17(20)11-9-15/h2-11,20H,1H3/q+1
InChIKeyBIDFQGFRTPRHBM-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.31
Rot. Bonds4

About 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one

3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one (PubChem CID 126959225) has the molecular formula C16H14NO3+ and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
PubChem CID126959225
Molecular FormulaC16H14NO3+
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(C=CC(=O)c2cc[n+](O)cc2)cc1
InChIInChI=1S/C16H14NO3/c1-12(18)14-5-2-13(3-6-14)4-7-16(19)15-8-10-17(20)11-9-15/h2-11,20H,1H3/q+1
InChIKeyBIDFQGFRTPRHBM-UHFFFAOYSA-N
XLogP2.31
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one (CID 126959225) is 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one is CC(=O)c1ccc(C=CC(=O)c2cc[n+](O)cc2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The InChIKey is BIDFQGFRTPRHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO3/c1-12(18)14-5-2-13(3-6-14)4-7-16(19)15-8-10-17(20)11-9-15/h2-11,20H,1H3/q+1.
What are the key properties of 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one has a molecular weight of 268.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126959225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).