1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione

C19H15N2O3+ — CID 175936858

IUPAC1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)C(=O)c1ccccc1O
InChIInChI=1S/C19H14N2O3/c22-17-4-2-1-3-16(17)19(24)18(23)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14/h1-12H,13H2/p+1
InChIKeyMUSWGQRWVGXUTK-UHFFFAOYSA-O
MW319.34 g/mol
LogP2.19
Rot. Bonds5

About 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione

1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione (PubChem CID 175936858) has the molecular formula C19H15N2O3+ and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione
PubChem CID175936858
Molecular FormulaC19H15N2O3+
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Name1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione
SMILESO=C(C[n+]1ccc(-c2ccncc2)cc1)C(=O)c1ccccc1O
InChIInChI=1S/C19H14N2O3/c22-17-4-2-1-3-16(17)19(24)18(23)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14/h1-12H,13H2/p+1
InChIKeyMUSWGQRWVGXUTK-UHFFFAOYSA-O
XLogP2.19
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione (CID 175936858) is 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione is O=C(C[n+]1ccc(-c2ccncc2)cc1)C(=O)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione?
The InChIKey is MUSWGQRWVGXUTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14N2O3/c22-17-4-2-1-3-16(17)19(24)18(23)13-21-11-7-15(8-12-21)14-5-9-20-10-6-14/h1-12H,13H2/p+1.
What are the key properties of 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione?
1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione has a molecular weight of 319.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)propane-1,2-dione is sourced from PubChem (CID 175936858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).