3-bromo-5-hydroxy-4-methoxybenzoic acid

C8H7BrO4 — CID 12928010

IUPAC3-bromo-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKeyXKPMZMJYQDNWDG-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.86
Rot. Bonds2

About 3-bromo-5-hydroxy-4-methoxybenzoic acid

3-bromo-5-hydroxy-4-methoxybenzoic acid (PubChem CID 12928010) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 3-bromo-5-hydroxy-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-bromo-5-hydroxy-4-methoxybenzoic acid
PubChem CID12928010
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name3-bromo-5-hydroxy-4-methoxybenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKeyXKPMZMJYQDNWDG-UHFFFAOYSA-N
XLogP1.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxy-4-methoxybenzoic acid?
The IUPAC name of 3-bromo-5-hydroxy-4-methoxybenzoic acid (CID 12928010) is 3-bromo-5-hydroxy-4-methoxybenzoic acid.
What is the SMILES notation for 3-bromo-5-hydroxy-4-methoxybenzoic acid?
The canonical SMILES for 3-bromo-5-hydroxy-4-methoxybenzoic acid is COc1c(O)cc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-5-hydroxy-4-methoxybenzoic acid?
The InChIKey is XKPMZMJYQDNWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12).
What are the key properties of 3-bromo-5-hydroxy-4-methoxybenzoic acid?
3-bromo-5-hydroxy-4-methoxybenzoic acid has a molecular weight of 247.04 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxy-4-methoxybenzoic acid is sourced from PubChem (CID 12928010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).