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

C12H8O2 — CID 9688

IUPAC2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2ccccc2)=C1
InChIInChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyRLQZIECDMISZHS-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.78
Rot. Bonds1

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

2-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 9688) has the molecular formula C12H8O2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID9688
Molecular FormulaC12H8O2
Molecular Weight184.19 g/mol
Exact Mass184.05
IUPAC Name2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(c2ccccc2)=C1
InChIInChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyRLQZIECDMISZHS-UHFFFAOYSA-N
XLogP1.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.78
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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Related Compounds

1,4-Naphthoquinone
CID 8530
Benzophenone
CID 3102
Menadione
CID 4055
Acetophenone
CID 7410
1,2-Naphthoquinone
CID 10667
Menatetrenone
CID 5282367
Phenylacetaldehyde
CID 998
Benzylideneacetone
CID 637759
alpha-Hexylcinnamaldehyde
CID 1550884
1-Phenyl-1-propanone
CID 7148
Chalcone
CID 637760
Dibenzoylmethane
CID 8433

Frequently Asked Questions

What is the IUPAC name of 2-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-phenylcyclohexa-2,5-diene-1,4-dione (CID 9688) is 2-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-phenylcyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(c2ccccc2)=C1.
What is the InChIKey of 2-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RLQZIECDMISZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-phenylcyclohexa-2,5-diene-1,4-dione?
2-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 184.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 9688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).