2-bromo-6-methoxybenzoic acid

C8H7BrO3 — CID 11117881

IUPAC2-bromo-6-methoxybenzoic acid
SMILESCOc1cccc(Br)c1C(=O)O
InChIInChI=1S/C8H7BrO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyBNYFDICJYCBPRW-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.16
Rot. Bonds2

About 2-bromo-6-methoxybenzoic acid

2-bromo-6-methoxybenzoic acid (PubChem CID 11117881) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 2-bromo-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-bromo-6-methoxybenzoic acid
PubChem CID11117881
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name2-bromo-6-methoxybenzoic acid
SMILESCOc1cccc(Br)c1C(=O)O
InChIInChI=1S/C8H7BrO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyBNYFDICJYCBPRW-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 2-bromo-6-methoxybenzoic acid?
The IUPAC name of 2-bromo-6-methoxybenzoic acid (CID 11117881) is 2-bromo-6-methoxybenzoic acid.
What is the SMILES notation for 2-bromo-6-methoxybenzoic acid?
The canonical SMILES for 2-bromo-6-methoxybenzoic acid is COc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-methoxybenzoic acid?
The InChIKey is BNYFDICJYCBPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-bromo-6-methoxybenzoic acid?
2-bromo-6-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 2-bromo-6-methoxybenzoic acid is sourced from PubChem (CID 11117881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).