5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid

C7H5FO3 — CID 152651780

IUPAC5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C(F)C1=O
InChIInChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11)
InChIKeyZHRUTUUINDZHTG-UHFFFAOYSA-N
MW156.11 g/mol
LogP0.68
Rot. Bonds1

About 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid

5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 152651780) has the molecular formula C7H5FO3 and a molecular weight of 156.11 g/mol. Its IUPAC name is 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID152651780
Molecular FormulaC7H5FO3
Molecular Weight156.11 g/mol
Exact Mass156.02
IUPAC Name5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C(F)C1=O
InChIInChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11)
InChIKeyZHRUTUUINDZHTG-UHFFFAOYSA-N
XLogP0.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.11
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (CID 152651780) is 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=C(F)C1=O.
What is the InChIKey of 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZHRUTUUINDZHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11).
What are the key properties of 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 156.11 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 152651780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).