2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid

C8H6BrFO3 — CID 175252351

IUPAC2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(Br)c(F)c1O
InChIInChI=1S/C8H6BrFO3/c1-3-2-4(8(12)13)5(9)6(10)7(3)11/h2,11H,1H3,(H,12,13)
InChIKeyVAGACXFXWGKBDZ-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.30
Rot. Bonds1

About 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid

2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid (PubChem CID 175252351) has the molecular formula C8H6BrFO3 and a molecular weight of 249.03 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid
PubChem CID175252351
Molecular FormulaC8H6BrFO3
Molecular Weight249.03 g/mol
Exact Mass247.95
IUPAC Name2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(Br)c(F)c1O
InChIInChI=1S/C8H6BrFO3/c1-3-2-4(8(12)13)5(9)6(10)7(3)11/h2,11H,1H3,(H,12,13)
InChIKeyVAGACXFXWGKBDZ-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid (CID 175252351) is 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(Br)c(F)c1O.
What is the InChIKey of 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid?
The InChIKey is VAGACXFXWGKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO3/c1-3-2-4(8(12)13)5(9)6(10)7(3)11/h2,11H,1H3,(H,12,13).
What are the key properties of 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid?
2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid has a molecular weight of 249.03 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 175252351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).