6-methoxy-2-oxochromene-3-carboxylic acid

C11H8O5 — CID 711717

IUPAC6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C11H8O5/c1-15-7-2-3-9-6(4-7)5-8(10(12)13)11(14)16-9/h2-5H,1H3,(H,12,13)
InChIKeyXIQQAIQZABTSNZ-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.50
Rot. Bonds2

About 6-methoxy-2-oxochromene-3-carboxylic acid

6-methoxy-2-oxochromene-3-carboxylic acid (PubChem CID 711717) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 6-methoxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2-oxochromene-3-carboxylic acid
PubChem CID711717
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name6-methoxy-2-oxochromene-3-carboxylic acid
SMILESCOc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C11H8O5/c1-15-7-2-3-9-6(4-7)5-8(10(12)13)11(14)16-9/h2-5H,1H3,(H,12,13)
InChIKeyXIQQAIQZABTSNZ-UHFFFAOYSA-N
XLogP1.50
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-methoxy-2-oxochromene-3-carboxylic acid (CID 711717) is 6-methoxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-methoxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-methoxy-2-oxochromene-3-carboxylic acid is COc1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-methoxy-2-oxochromene-3-carboxylic acid?
The InChIKey is XIQQAIQZABTSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c1-15-7-2-3-9-6(4-7)5-8(10(12)13)11(14)16-9/h2-5H,1H3,(H,12,13).
What are the key properties of 6-methoxy-2-oxochromene-3-carboxylic acid?
6-methoxy-2-oxochromene-3-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 711717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).