3-bromophthalic acid

C8H5BrO4 — CID 11299563

IUPAC3-bromophthalic acid
SMILESO=C(O)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyOIGFNQRFPUUACU-UHFFFAOYSA-N
MW245.03 g/mol
LogP1.85
Rot. Bonds2

About 3-bromophthalic acid

3-bromophthalic acid (PubChem CID 11299563) has the molecular formula C8H5BrO4 and a molecular weight of 245.03 g/mol. Its IUPAC name is 3-bromophthalic acid.

Molecular Properties

Compound Name3-bromophthalic acid
PubChem CID11299563
Molecular FormulaC8H5BrO4
Molecular Weight245.03 g/mol
Exact Mass243.94
IUPAC Name3-bromophthalic acid
SMILESO=C(O)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKeyOIGFNQRFPUUACU-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.03
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromophthalic acid?
The IUPAC name of 3-bromophthalic acid (CID 11299563) is 3-bromophthalic acid.
What is the SMILES notation for 3-bromophthalic acid?
The canonical SMILES for 3-bromophthalic acid is O=C(O)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 3-bromophthalic acid?
The InChIKey is OIGFNQRFPUUACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13).
What are the key properties of 3-bromophthalic acid?
3-bromophthalic acid has a molecular weight of 245.03 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromophthalic acid is sourced from PubChem (CID 11299563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).