3,4-dibromo-5-methoxybenzoic acid

C8H6Br2O3 — CID 171002426

IUPAC3,4-dibromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1Br
InChIInChI=1S/C8H6Br2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3H,1H3,(H,11,12)
InChIKeyYLBNGXMMTMIYNG-UHFFFAOYSA-N
MW309.94 g/mol
LogP2.92
Rot. Bonds2

About 3,4-dibromo-5-methoxybenzoic acid

3,4-dibromo-5-methoxybenzoic acid (PubChem CID 171002426) has the molecular formula C8H6Br2O3 and a molecular weight of 309.94 g/mol. Its IUPAC name is 3,4-dibromo-5-methoxybenzoic acid.

Molecular Properties

Compound Name3,4-dibromo-5-methoxybenzoic acid
PubChem CID171002426
Molecular FormulaC8H6Br2O3
Molecular Weight309.94 g/mol
Exact Mass307.87
IUPAC Name3,4-dibromo-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1Br
InChIInChI=1S/C8H6Br2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3H,1H3,(H,11,12)
InChIKeyYLBNGXMMTMIYNG-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-cyano-5-methoxybenzoic acid
CID 131142981
4-bromo-3-methoxy-5-(trifluoromethylsulfonyloxy)benzoic acid
CID 154356835
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3-bromo-5-methoxy-4-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
4-(3-amino-2-methyl-3-oxopropoxy)-3-bromo-5-methoxybenzoic acid
CID 43622519
3,4-dibromo-5-chlorobenzoic acid
CID 81429193
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-methoxybenzoic acid?
The IUPAC name of 3,4-dibromo-5-methoxybenzoic acid (CID 171002426) is 3,4-dibromo-5-methoxybenzoic acid.
What is the SMILES notation for 3,4-dibromo-5-methoxybenzoic acid?
The canonical SMILES for 3,4-dibromo-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-methoxybenzoic acid?
The InChIKey is YLBNGXMMTMIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O3/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3H,1H3,(H,11,12).
What are the key properties of 3,4-dibromo-5-methoxybenzoic acid?
3,4-dibromo-5-methoxybenzoic acid has a molecular weight of 309.94 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-methoxybenzoic acid is sourced from PubChem (CID 171002426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).