4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione

C12H6O4 — CID 91664831

IUPAC4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C2=CC(=O)C(=O)C=C2)=CC1=O
InChIInChI=1S/C12H6O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
InChIKeyAQVVFOZXKZKRPF-UHFFFAOYSA-N
MW214.18 g/mol
LogP0.26
Rot. Bonds1

About 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione

4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 91664831) has the molecular formula C12H6O4 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID91664831
Molecular FormulaC12H6O4
Molecular Weight214.18 g/mol
Exact Mass214.03
IUPAC Name4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
SMILESO=C1C=CC(C2=CC(=O)C(=O)C=C2)=CC1=O
InChIInChI=1S/C12H6O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
InChIKeyAQVVFOZXKZKRPF-UHFFFAOYSA-N
XLogP0.26
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione with MolForge

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Related Compounds

Methyl-1,4-benzoquinone
CID 11122
1,2-Benzoquinone
CID 11421
4,5-Dimethyl-1,2-benzoquinone
CID 12294704
4-(4-Oxo-2,5-cyclohexadien-1-ylidene)-2,5-cyclohexadien-1-one
CID 10310
(4Z)-2-methyl-4-(2-methylprop-2-enylidene)cyclohexa-2,5-dien-1-one
CID 6111564
Anthracene-2,6-dione
CID 20208215
4-Methyl-1,2-benzoquinone
CID 123180
o-Quinomethane
CID 13265823
3-Methylcyclohexa-3,5-diene-1,2-dione
CID 12325754
4-Methyl-5-(6-methyl-3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione
CID 78097
(3E,5E,7E)-3-methyldeca-3,5,7-triene-2,9-dione
CID 156581955
2,4-Cyclohexadien-1-one, 6-carbonyl-
CID 140801

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione (CID 91664831) is 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione is O=C1C=CC(C2=CC(=O)C(=O)C=C2)=CC1=O.
What is the InChIKey of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is AQVVFOZXKZKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H.
What are the key properties of 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione?
4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 214.18 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dioxocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 91664831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).