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

C7H6O3 — CID 53400811

IUPAC6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=O
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-5H,(H,9,10)
InChIKeyHNNSIJBHYRILKJ-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.38
Rot. Bonds1

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

6-oxocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 53400811) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 6-oxocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-oxocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID53400811
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name6-oxocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1=O
InChIInChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-5H,(H,9,10)
InChIKeyHNNSIJBHYRILKJ-UHFFFAOYSA-N
XLogP0.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-oxocyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-oxocyclohexa-2,4-diene-1-carboxylic acid (CID 53400811) is 6-oxocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-oxocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1=O.
What is the InChIKey of 6-oxocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HNNSIJBHYRILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-5H,(H,9,10).
What are the key properties of 6-oxocyclohexa-2,4-diene-1-carboxylic acid?
6-oxocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 138.12 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 53400811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).