7-Hydroxycoumarin-3-carboxylic Acid

C10H6O5 — CID 5337757

IUPAC7-hydroxy-2-oxochromene-3-carboxylic acid
SMILESC1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)O
InChIInChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)
InChIKeyLKLWLDOUZJEHDY-UHFFFAOYSA-N
MW206.15 g/mol
LogP1.80
Rot. Bonds1

About 7-Hydroxycoumarin-3-carboxylic Acid

7-Hydroxycoumarin-3-carboxylic Acid (PubChem CID 5337757) has the molecular formula C10H6O5 and a molecular weight of 206.15 g/mol. Its IUPAC name is 7-hydroxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-Hydroxycoumarin-3-carboxylic Acid
PubChem CID5337757
Molecular FormulaC10H6O5
Molecular Weight206.15 g/mol
Exact Mass206.02
IUPAC Name7-hydroxy-2-oxochromene-3-carboxylic acid
SMILESC1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)O
InChIInChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)
InChIKeyLKLWLDOUZJEHDY-UHFFFAOYSA-N
XLogP1.80
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity333

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Osthol
CID 10228
Daphnetin
CID 5280569
4-Methylumbelliferone
CID 5280567
4-Hydroxycoumarin
CID 54682930
Esculetin
CID 5281416
Umbelliferone
CID 5281426
Auraptene
CID 1550607
5,7-Dimethoxycoumarin
CID 2775
Methylumbelliferone
CID 10748
7,8-Dihydroxy-4-methylcoumarin
CID 5355836
4,7-Dihydroxycoumarin
CID 54679630
Demethylsuberosin
CID 5316525

Frequently Asked Questions

What is the IUPAC name of 7-Hydroxycoumarin-3-carboxylic Acid?
The IUPAC name of 7-Hydroxycoumarin-3-carboxylic Acid (CID 5337757) is 7-hydroxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-Hydroxycoumarin-3-carboxylic Acid?
The canonical SMILES for 7-Hydroxycoumarin-3-carboxylic Acid is C1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)O.
What is the InChIKey of 7-Hydroxycoumarin-3-carboxylic Acid?
The InChIKey is LKLWLDOUZJEHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13).
What are the key properties of 7-Hydroxycoumarin-3-carboxylic Acid?
7-Hydroxycoumarin-3-carboxylic Acid has a molecular weight of 206.15 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-Hydroxycoumarin-3-carboxylic Acid is sourced from PubChem (CID 5337757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).