2-oxochromene-3,6-dicarboxylic acid

C11H6O6 — CID 22966

IUPAC2-oxochromene-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C11H6O6/c12-9(13)5-1-2-8-6(3-5)4-7(10(14)15)11(16)17-8/h1-4H,(H,12,13)(H,14,15)
InChIKeyPDLOKWLOCWHAKN-UHFFFAOYSA-N
MW234.16 g/mol
LogP1.19
Rot. Bonds2

About 2-oxochromene-3,6-dicarboxylic acid

2-oxochromene-3,6-dicarboxylic acid (PubChem CID 22966) has the molecular formula C11H6O6 and a molecular weight of 234.16 g/mol. Its IUPAC name is 2-oxochromene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2-oxochromene-3,6-dicarboxylic acid
PubChem CID22966
Molecular FormulaC11H6O6
Molecular Weight234.16 g/mol
Exact Mass234.02
IUPAC Name2-oxochromene-3,6-dicarboxylic acid
SMILESO=C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C11H6O6/c12-9(13)5-1-2-8-6(3-5)4-7(10(14)15)11(16)17-8/h1-4H,(H,12,13)(H,14,15)
InChIKeyPDLOKWLOCWHAKN-UHFFFAOYSA-N
XLogP1.19
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.16
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
CID 169459926
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
CID 170467069
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
7-cyclobutyloxy-2-oxochromene-3-carboxylic acid
CID 166609266
2-(3,4-dichlorophenyl)-1-benzofuran-5-carboxylic acid
CID 67551372
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
CID 169466433
2-oxo-7-(trifluoromethylsulfonyloxy)chromene-3-carboxylic acid
CID 22134873
4-(6-bromo-2-oxochromen-3-yl)benzoic acid
CID 907410

Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-3,6-dicarboxylic acid?
The IUPAC name of 2-oxochromene-3,6-dicarboxylic acid (CID 22966) is 2-oxochromene-3,6-dicarboxylic acid.
What is the SMILES notation for 2-oxochromene-3,6-dicarboxylic acid?
The canonical SMILES for 2-oxochromene-3,6-dicarboxylic acid is O=C(O)c1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 2-oxochromene-3,6-dicarboxylic acid?
The InChIKey is PDLOKWLOCWHAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6O6/c12-9(13)5-1-2-8-6(3-5)4-7(10(14)15)11(16)17-8/h1-4H,(H,12,13)(H,14,15).
What are the key properties of 2-oxochromene-3,6-dicarboxylic acid?
2-oxochromene-3,6-dicarboxylic acid has a molecular weight of 234.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxochromene-3,6-dicarboxylic acid is sourced from PubChem (CID 22966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).