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

C14H12NO3+ — CID 126959177

IUPAC3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)c1cc[n+](O)cc1
InChIInChI=1S/C14H11NO3/c16-13-4-1-11(2-5-13)3-6-14(17)12-7-9-15(18)10-8-12/h1-10H,(H-,16,17,18)/p+1
InChIKeyJQMISQIKYIOODI-UHFFFAOYSA-O
MW242.25 g/mol
LogP1.81
Rot. Bonds3

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

3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one (PubChem CID 126959177) has the molecular formula C14H12NO3+ and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
PubChem CID126959177
Molecular FormulaC14H12NO3+
Molecular Weight242.25 g/mol
Exact Mass242.08
IUPAC Name3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)cc1)c1cc[n+](O)cc1
InChIInChI=1S/C14H11NO3/c16-13-4-1-11(2-5-13)3-6-14(17)12-7-9-15(18)10-8-12/h1-10H,(H-,16,17,18)/p+1
InChIKeyJQMISQIKYIOODI-UHFFFAOYSA-O
XLogP1.81
TPSA61.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
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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Related Compounds

3-(4-acetylphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one
CID 126959225
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-[4-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89136954
(E)-1-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6144622
1-(4-hydroxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 2840008
1,3-diphenylprop-2-en-1-one;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 174616800
3-(4-fluorophenyl)-1-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-en-1-one
CID 171147963
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonic acid
CID 87534128
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one (CID 126959177) is 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1)c1cc[n+](O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
The InChIKey is JQMISQIKYIOODI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11NO3/c16-13-4-1-11(2-5-13)3-6-14(17)12-7-9-15(18)10-8-12/h1-10H,(H-,16,17,18)/p+1.
What are the key properties of 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one?
3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one has a molecular weight of 242.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-1-(1-hydroxypyridin-1-ium-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126959177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).