2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione

C6H2BrClO3 — CID 162345072

IUPAC2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)C(O)=C1Br
InChIInChI=1S/C6H2BrClO3/c7-4-3(9)1-2(8)5(10)6(4)11/h1,11H
InChIKeyCPLOVHWIPFSIRM-UHFFFAOYSA-N
MW237.44 g/mol
LogP1.43
Rot. Bonds

About 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione

2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 162345072) has the molecular formula C6H2BrClO3 and a molecular weight of 237.44 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID162345072
Molecular FormulaC6H2BrClO3
Molecular Weight237.44 g/mol
Exact Mass235.89
IUPAC Name2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)C(O)=C1Br
InChIInChI=1S/C6H2BrClO3/c7-4-3(9)1-2(8)5(10)6(4)11/h1,11H
InChIKeyCPLOVHWIPFSIRM-UHFFFAOYSA-N
XLogP1.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione (CID 162345072) is 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(Cl)C(=O)C(O)=C1Br.
What is the InChIKey of 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is CPLOVHWIPFSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrClO3/c7-4-3(9)1-2(8)5(10)6(4)11/h1,11H.
What are the key properties of 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione?
2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 237.44 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162345072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).