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

C6H7Br3O2 — CID 172830306

IUPACcyclohexa-2,5-diene-1,4-dione;trihydrobromide
SMILESBr.Br.Br.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.3BrH/c7-5-1-2-6(8)4-3-5;;;/h1-4H;3*1H
InChIKeyVKSJDSGQNICBOR-UHFFFAOYSA-N
MW350.83 g/mol
LogP1.98
Rot. Bonds

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

cyclohexa-2,5-diene-1,4-dione;trihydrobromide (PubChem CID 172830306) has the molecular formula C6H7Br3O2 and a molecular weight of 350.83 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;trihydrobromide.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;trihydrobromide
PubChem CID172830306
Molecular FormulaC6H7Br3O2
Molecular Weight350.83 g/mol
Exact Mass347.80
IUPAC Namecyclohexa-2,5-diene-1,4-dione;trihydrobromide
SMILESBr.Br.Br.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.3BrH/c7-5-1-2-6(8)4-3-5;;;/h1-4H;3*1H
InChIKeyVKSJDSGQNICBOR-UHFFFAOYSA-N
XLogP1.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 51.98
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'}

Analyze cyclohexa-2,5-diene-1,4-dione;trihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexa-2,5-diene-1,4-dione;molecular hydrogen
CID 174719917
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
cyclohexa-2,5-diene-1,4-dione;methoxymethane
CID 66691489
cyclohexa-2,5-diene-1,4-dione;methane;phosphoric acid
CID 174774477
cyclohexa-2,5-diene-1,4-dione;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 69425131
cyclohexa-2,5-diene-1,4-dione;propan-2-amine
CID 175470466
ethane;4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 91278460
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
CID 67262273
cyclohexa-2,5-diene-1,4-dione;triazine
CID 160652744
cyclohexa-2,5-diene-1,4-dione;1,3-dioxole
CID 157355152
4-[4-(4-oxocyclohexa-2,5-dien-1-ylidene)but-2-enylidene]cyclohexa-2,5-dien-1-one
CID 54434134
anthracene;cyclohexa-2,5-diene-1,4-dione
CID 118268436

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;trihydrobromide?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;trihydrobromide (CID 172830306) is cyclohexa-2,5-diene-1,4-dione;trihydrobromide.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;trihydrobromide?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;trihydrobromide is Br.Br.Br.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;trihydrobromide?
The InChIKey is VKSJDSGQNICBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.3BrH/c7-5-1-2-6(8)4-3-5;;;/h1-4H;3*1H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;trihydrobromide?
cyclohexa-2,5-diene-1,4-dione;trihydrobromide has a molecular weight of 350.83 g/mol, XLogP of 1.98, 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;trihydrobromide is sourced from PubChem (CID 172830306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).