5,6-dihydroxy-4-oxochromene-2-carboxylic acid

C10H6O6 — CID 18546047

IUPAC5,6-dihydroxy-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(O)c(O)ccc2o1
InChIInChI=1S/C10H6O6/c11-4-1-2-6-8(9(4)13)5(12)3-7(16-6)10(14)15/h1-3,11,13H,(H,14,15)
InChIKeyMIFRJSMHNOHCCV-UHFFFAOYSA-N
MW222.15 g/mol
LogP0.90
Rot. Bonds1

About 5,6-dihydroxy-4-oxochromene-2-carboxylic acid

5,6-dihydroxy-4-oxochromene-2-carboxylic acid (PubChem CID 18546047) has the molecular formula C10H6O6 and a molecular weight of 222.15 g/mol. Its IUPAC name is 5,6-dihydroxy-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dihydroxy-4-oxochromene-2-carboxylic acid
PubChem CID18546047
Molecular FormulaC10H6O6
Molecular Weight222.15 g/mol
Exact Mass222.02
IUPAC Name5,6-dihydroxy-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2c(O)c(O)ccc2o1
InChIInChI=1S/C10H6O6/c11-4-1-2-6-8(9(4)13)5(12)3-7(16-6)10(14)15/h1-3,11,13H,(H,14,15)
InChIKeyMIFRJSMHNOHCCV-UHFFFAOYSA-N
XLogP0.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5,6-dihydroxy-4-oxochromene-2-carboxylic acid (CID 18546047) is 5,6-dihydroxy-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5,6-dihydroxy-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5,6-dihydroxy-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2c(O)c(O)ccc2o1.
What is the InChIKey of 5,6-dihydroxy-4-oxochromene-2-carboxylic acid?
The InChIKey is MIFRJSMHNOHCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O6/c11-4-1-2-6-8(9(4)13)5(12)3-7(16-6)10(14)15/h1-3,11,13H,(H,14,15).
What are the key properties of 5,6-dihydroxy-4-oxochromene-2-carboxylic acid?
5,6-dihydroxy-4-oxochromene-2-carboxylic acid has a molecular weight of 222.15 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 18546047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).