3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C6H3BrO4 — CID 56599631

IUPAC3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(Br)=C1O
InChIInChI=1S/C6H3BrO4/c7-4-5(10)2(8)1-3(9)6(4)11/h1,8,11H
InChIKeyJVLIRSXYQYENJR-UHFFFAOYSA-N
MW218.99 g/mol
LogP0.74
Rot. Bonds

About 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 56599631) has the molecular formula C6H3BrO4 and a molecular weight of 218.99 g/mol. Its IUPAC name is 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID56599631
Molecular FormulaC6H3BrO4
Molecular Weight218.99 g/mol
Exact Mass217.92
IUPAC Name3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(Br)=C1O
InChIInChI=1S/C6H3BrO4/c7-4-5(10)2(8)1-3(9)6(4)11/h1,8,11H
InChIKeyJVLIRSXYQYENJR-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.99
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 56599631) is 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(Br)=C1O.
What is the InChIKey of 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is JVLIRSXYQYENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrO4/c7-4-5(10)2(8)1-3(9)6(4)11/h1,8,11H.
What are the key properties of 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.99 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56599631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).