5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid

C10H7NO7 — CID 135476774

IUPAC5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)C(=O)/C=C/c1c(O)cc(C(=O)O)[nH]c1=O
InChIInChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1+
InChIKeyATWKTZAAIUROID-OWOJBTEDSA-N
MW253.17 g/mol
LogP-0.55
Rot. Bonds4

About 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid

5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid (PubChem CID 135476774) has the molecular formula C10H7NO7 and a molecular weight of 253.17 g/mol. Its IUPAC name is 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
PubChem CID135476774
Molecular FormulaC10H7NO7
Molecular Weight253.17 g/mol
Exact Mass253.02
IUPAC Name5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid
SMILESO=C(O)C(=O)/C=C/c1c(O)cc(C(=O)O)[nH]c1=O
InChIInChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1+
InChIKeyATWKTZAAIUROID-OWOJBTEDSA-N
XLogP-0.55
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid?
The IUPAC name of 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid (CID 135476774) is 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid is O=C(O)C(=O)/C=C/c1c(O)cc(C(=O)O)[nH]c1=O.
What is the InChIKey of 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid?
The InChIKey is ATWKTZAAIUROID-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1+.
What are the key properties of 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid?
5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid has a molecular weight of 253.17 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-carboxy-3-oxoprop-1-enyl]-4-hydroxy-6-oxo-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 135476774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).