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

C7H5ClO3 — CID 67108823

IUPAC5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C(Cl)C1=O
InChIInChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11)
InChIKeyRKHMDLKCGZEZDE-UHFFFAOYSA-N
MW172.57 g/mol
LogP0.95
Rot. Bonds1

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

5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67108823) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67108823
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C(Cl)C1=O
InChIInChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11)
InChIKeyRKHMDLKCGZEZDE-UHFFFAOYSA-N
XLogP0.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 50.95
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-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid (CID 67108823) is 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=C(Cl)C1=O.
What is the InChIKey of 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RKHMDLKCGZEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-4H,(H,10,11).
What are the key properties of 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid?
5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 172.57 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-oxocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67108823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).