3,6-dioxocyclohexa-1,4-dien-1-olate

C6H3O3- — CID 23529530

IUPAC3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESO=C1C=CC(=O)C([O-])=C1
InChIInChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1
InChIKeyGPLIMIJPIZGPIF-UHFFFAOYSA-M
MW123.09 g/mol
LogP-1.06
Rot. Bonds

About 3,6-dioxocyclohexa-1,4-dien-1-olate

3,6-dioxocyclohexa-1,4-dien-1-olate (PubChem CID 23529530) has the molecular formula C6H3O3- and a molecular weight of 123.09 g/mol. Its IUPAC name is 3,6-dioxocyclohexa-1,4-dien-1-olate.

Molecular Properties

Compound Name3,6-dioxocyclohexa-1,4-dien-1-olate
PubChem CID23529530
Molecular FormulaC6H3O3-
Molecular Weight123.09 g/mol
Exact Mass123.01
IUPAC Name3,6-dioxocyclohexa-1,4-dien-1-olate
SMILESO=C1C=CC(=O)C([O-])=C1
InChIInChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1
InChIKeyGPLIMIJPIZGPIF-UHFFFAOYSA-M
XLogP-1.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.09
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxocyclohexa-1,4-dien-1-olate?
The IUPAC name of 3,6-dioxocyclohexa-1,4-dien-1-olate (CID 23529530) is 3,6-dioxocyclohexa-1,4-dien-1-olate.
What is the SMILES notation for 3,6-dioxocyclohexa-1,4-dien-1-olate?
The canonical SMILES for 3,6-dioxocyclohexa-1,4-dien-1-olate is O=C1C=CC(=O)C([O-])=C1.
What is the InChIKey of 3,6-dioxocyclohexa-1,4-dien-1-olate?
The InChIKey is GPLIMIJPIZGPIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1.
What are the key properties of 3,6-dioxocyclohexa-1,4-dien-1-olate?
3,6-dioxocyclohexa-1,4-dien-1-olate has a molecular weight of 123.09 g/mol, XLogP of -1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxocyclohexa-1,4-dien-1-olate is sourced from PubChem (CID 23529530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).