methyl 2,6-dibromo-3,5-dihydroxybenzoate

C8H6Br2O4 — CID 2748027

IUPACmethyl 2,6-dibromo-3,5-dihydroxybenzoate
SMILESCOC(=O)c1c(Br)c(O)cc(O)c1Br
InChIInChI=1S/C8H6Br2O4/c1-14-8(13)5-6(9)3(11)2-4(12)7(5)10/h2,11-12H,1H3
InChIKeyKWPAAHWPKTYGJD-UHFFFAOYSA-N
MW325.94 g/mol
LogP2.41
Rot. Bonds1

About methyl 2,6-dibromo-3,5-dihydroxybenzoate

methyl 2,6-dibromo-3,5-dihydroxybenzoate (PubChem CID 2748027) has the molecular formula C8H6Br2O4 and a molecular weight of 325.94 g/mol. Its IUPAC name is methyl 2,6-dibromo-3,5-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2,6-dibromo-3,5-dihydroxybenzoate
PubChem CID2748027
Molecular FormulaC8H6Br2O4
Molecular Weight325.94 g/mol
Exact Mass323.86
IUPAC Namemethyl 2,6-dibromo-3,5-dihydroxybenzoate
SMILESCOC(=O)c1c(Br)c(O)cc(O)c1Br
InChIInChI=1S/C8H6Br2O4/c1-14-8(13)5-6(9)3(11)2-4(12)7(5)10/h2,11-12H,1H3
InChIKeyKWPAAHWPKTYGJD-UHFFFAOYSA-N
XLogP2.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.94
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dibromo-3,5-dihydroxybenzoate?
The IUPAC name of methyl 2,6-dibromo-3,5-dihydroxybenzoate (CID 2748027) is methyl 2,6-dibromo-3,5-dihydroxybenzoate.
What is the SMILES notation for methyl 2,6-dibromo-3,5-dihydroxybenzoate?
The canonical SMILES for methyl 2,6-dibromo-3,5-dihydroxybenzoate is COC(=O)c1c(Br)c(O)cc(O)c1Br.
What is the InChIKey of methyl 2,6-dibromo-3,5-dihydroxybenzoate?
The InChIKey is KWPAAHWPKTYGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O4/c1-14-8(13)5-6(9)3(11)2-4(12)7(5)10/h2,11-12H,1H3.
What are the key properties of methyl 2,6-dibromo-3,5-dihydroxybenzoate?
methyl 2,6-dibromo-3,5-dihydroxybenzoate has a molecular weight of 325.94 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dibromo-3,5-dihydroxybenzoate is sourced from PubChem (CID 2748027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).