cyclohexa-2,5-diene-1,4-dione;1,3-dioxole

C9H8O4 — CID 157355152

IUPACcyclohexa-2,5-diene-1,4-dione;1,3-dioxole
SMILESC1=COCO1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-5-3-4-1/h1-4H;1-2H,3H2
InChIKeyBHZMHRBDKUYLTH-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.71
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;1,3-dioxole

cyclohexa-2,5-diene-1,4-dione;1,3-dioxole (PubChem CID 157355152) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;1,3-dioxole.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;1,3-dioxole
PubChem CID157355152
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namecyclohexa-2,5-diene-1,4-dione;1,3-dioxole
SMILESC1=COCO1.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-5-3-4-1/h1-4H;1-2H,3H2
InChIKeyBHZMHRBDKUYLTH-UHFFFAOYSA-N
XLogP0.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;1,3-dioxole?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;1,3-dioxole (CID 157355152) is cyclohexa-2,5-diene-1,4-dione;1,3-dioxole.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;1,3-dioxole?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;1,3-dioxole is C1=COCO1.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;1,3-dioxole?
The InChIKey is BHZMHRBDKUYLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-5-3-4-1/h1-4H;1-2H,3H2.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;1,3-dioxole?
cyclohexa-2,5-diene-1,4-dione;1,3-dioxole has a molecular weight of 180.16 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;1,3-dioxole is sourced from PubChem (CID 157355152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).