cyclohexa-2,5-diene-1,4-dione

C6H4O2 — CID 4650

IUPACcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKeyAZQWKYJCGOJGHM-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.25
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione

cyclohexa-2,5-diene-1,4-dione (PubChem CID 4650) has the molecular formula C6H4O2 and a molecular weight of 108.10 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione
PubChem CID4650
Molecular FormulaC6H4O2
Molecular Weight108.10 g/mol
Exact Mass108.02
IUPAC Namecyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
InChIKeyAZQWKYJCGOJGHM-UHFFFAOYSA-N
XLogP0.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione (CID 4650) is cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AZQWKYJCGOJGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione?
cyclohexa-2,5-diene-1,4-dione has a molecular weight of 108.10 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).