3,5-dibromo-4-(hydroxymethyl)benzoate

C8H5Br2O3- — CID 21183264

IUPAC3,5-dibromo-4-(hydroxymethyl)benzoate
SMILESO=C([O-])c1cc(Br)c(CO)c(Br)c1
InChIInChI=1S/C8H6Br2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)/p-1
InChIKeyMEZFXXYLDUEBQT-UHFFFAOYSA-M
MW308.93 g/mol
LogP1.07
Rot. Bonds2

About 3,5-dibromo-4-(hydroxymethyl)benzoate

3,5-dibromo-4-(hydroxymethyl)benzoate (PubChem CID 21183264) has the molecular formula C8H5Br2O3- and a molecular weight of 308.93 g/mol. Its IUPAC name is 3,5-dibromo-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name3,5-dibromo-4-(hydroxymethyl)benzoate
PubChem CID21183264
Molecular FormulaC8H5Br2O3-
Molecular Weight308.93 g/mol
Exact Mass306.86
IUPAC Name3,5-dibromo-4-(hydroxymethyl)benzoate
SMILESO=C([O-])c1cc(Br)c(CO)c(Br)c1
InChIInChI=1S/C8H6Br2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)/p-1
InChIKeyMEZFXXYLDUEBQT-UHFFFAOYSA-M
XLogP1.07
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.93
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
CID 151020014
(2,6-dibromo-4-fluorophenyl)methanol
CID 58043943
3-bromo-5-fluoro-2-(hydroxymethyl)phenol
CID 119021874
3,5-dicarboxybenzoate
CID 5460728
tetrasodium;4-[[2-carboxylatoethyl-[(2,6-dibromo-4-carboxylatophenyl)methyl]amino]methyl]phthalate
CID 134130839
cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylate
CID 71594022
3-(hydroxymethyl)-5-(methylamino)benzoate
CID 59100181
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071
ethane-1,2-diol;iron(2+);terephthalate
CID 174939039
5-(oxidomethoxy)benzene-1,3-dicarboxylate
CID 59464901
lithium 4,5-dibromothiophene-2-carboxylate
CID 19205739

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(hydroxymethyl)benzoate?
The IUPAC name of 3,5-dibromo-4-(hydroxymethyl)benzoate (CID 21183264) is 3,5-dibromo-4-(hydroxymethyl)benzoate.
What is the SMILES notation for 3,5-dibromo-4-(hydroxymethyl)benzoate?
The canonical SMILES for 3,5-dibromo-4-(hydroxymethyl)benzoate is O=C([O-])c1cc(Br)c(CO)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(hydroxymethyl)benzoate?
The InChIKey is MEZFXXYLDUEBQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Br2O3/c9-6-1-4(8(12)13)2-7(10)5(6)3-11/h1-2,11H,3H2,(H,12,13)/p-1.
What are the key properties of 3,5-dibromo-4-(hydroxymethyl)benzoate?
3,5-dibromo-4-(hydroxymethyl)benzoate has a molecular weight of 308.93 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 21183264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).