2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione

C13H6O5 — CID 174976881

IUPAC2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C(=O)C2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C13H6O5/c14-7-1-3-11(16)9(5-7)13(18)10-6-8(15)2-4-12(10)17/h1-6H
InChIKeyPUHWSIFJSFOWPO-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.18
Rot. Bonds2

About 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione

2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 174976881) has the molecular formula C13H6O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID174976881
Molecular FormulaC13H6O5
Molecular Weight242.19 g/mol
Exact Mass242.02
IUPAC Name2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C(=O)C2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C13H6O5/c14-7-1-3-11(16)9(5-7)13(18)10-6-8(15)2-4-12(10)17/h1-6H
InChIKeyPUHWSIFJSFOWPO-UHFFFAOYSA-N
XLogP-0.18
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione (CID 174976881) is 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C(=O)C2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PUHWSIFJSFOWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6O5/c14-7-1-3-11(16)9(5-7)13(18)10-6-8(15)2-4-12(10)17/h1-6H.
What are the key properties of 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione?
2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 242.19 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174976881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).