5-bromo-2-methoxybenzoic acid

C8H7BrO3 — CID 881739

IUPAC5-bromo-2-methoxybenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyJFDUXZIRWBYBAQ-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.16
Rot. Bonds2

About 5-bromo-2-methoxybenzoic acid

5-bromo-2-methoxybenzoic acid (PubChem CID 881739) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 5-bromo-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-methoxybenzoic acid
PubChem CID881739
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name5-bromo-2-methoxybenzoic acid
SMILESCOc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyJFDUXZIRWBYBAQ-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxybenzoic acid?
The IUPAC name of 5-bromo-2-methoxybenzoic acid (CID 881739) is 5-bromo-2-methoxybenzoic acid.
What is the SMILES notation for 5-bromo-2-methoxybenzoic acid?
The canonical SMILES for 5-bromo-2-methoxybenzoic acid is COc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-methoxybenzoic acid?
The InChIKey is JFDUXZIRWBYBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 5-bromo-2-methoxybenzoic acid?
5-bromo-2-methoxybenzoic acid has a molecular weight of 231.04 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxybenzoic acid is sourced from PubChem (CID 881739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).