3-bromobenzoic acid

C7H5BrO2 — CID 11456

IUPAC3-bromobenzoic acid
SMILESO=C(O)c1cccc(Br)c1
InChIInChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyVOIZNVUXCQLQHS-UHFFFAOYSA-N
MW201.02 g/mol
LogP2.15
Rot. Bonds1

About 3-bromobenzoic acid

3-bromobenzoic acid (PubChem CID 11456) has the molecular formula C7H5BrO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is 3-bromobenzoic acid.

Molecular Properties

Compound Name3-bromobenzoic acid
PubChem CID11456
Molecular FormulaC7H5BrO2
Molecular Weight201.02 g/mol
Exact Mass199.95
IUPAC Name3-bromobenzoic acid
SMILESO=C(O)c1cccc(Br)c1
InChIInChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKeyVOIZNVUXCQLQHS-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-bromobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzoic acid?
The IUPAC name of 3-bromobenzoic acid (CID 11456) is 3-bromobenzoic acid.
What is the SMILES notation for 3-bromobenzoic acid?
The canonical SMILES for 3-bromobenzoic acid is O=C(O)c1cccc(Br)c1.
What is the InChIKey of 3-bromobenzoic acid?
The InChIKey is VOIZNVUXCQLQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10).
What are the key properties of 3-bromobenzoic acid?
3-bromobenzoic acid has a molecular weight of 201.02 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzoic acid is sourced from PubChem (CID 11456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).