3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid

C15H10N2O8 — CID 91479802

IUPAC3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(=CC=Cc2c(C(=O)O)cc(=O)[nH]c2O)C(=O)N1
InChIInChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h1-5H,(H,22,23)(H,24,25)(H,16,18,20)(H2,17,19,21)
InChIKeyLAKRZGFKGWACGK-UHFFFAOYSA-N
MW346.25 g/mol
LogP-0.61
Rot. Bonds4

About 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid

3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid (PubChem CID 91479802) has the molecular formula C15H10N2O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
PubChem CID91479802
Molecular FormulaC15H10N2O8
Molecular Weight346.25 g/mol
Exact Mass346.04
IUPAC Name3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(=CC=Cc2c(C(=O)O)cc(=O)[nH]c2O)C(=O)N1
InChIInChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h1-5H,(H,22,23)(H,24,25)(H,16,18,20)(H2,17,19,21)
InChIKeyLAKRZGFKGWACGK-UHFFFAOYSA-N
XLogP-0.61
TPSA173.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The IUPAC name of 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid (CID 91479802) is 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The canonical SMILES for 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid is O=C1C=C(C(=O)O)C(=CC=Cc2c(C(=O)O)cc(=O)[nH]c2O)C(=O)N1.
What is the InChIKey of 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
The InChIKey is LAKRZGFKGWACGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O8/c18-10-4-8(14(22)23)6(12(20)16-10)2-1-3-7-9(15(24)25)5-11(19)17-13(7)21/h1-5H,(H,22,23)(H,24,25)(H,16,18,20)(H2,17,19,21).
What are the key properties of 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid?
3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of -0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carboxy-2,6-dioxo-3-pyridinylidene)prop-1-enyl]-2-hydroxy-6-oxo-1H-pyridine-4-carboxylic acid is sourced from PubChem (CID 91479802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).