2,3,6-tribromobenzoic acid

C7H3Br3O2 — CID 10948351

IUPAC2,3,6-tribromobenzoic acid
SMILESO=C(O)c1c(Br)ccc(Br)c1Br
InChIInChI=1S/C7H3Br3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKeyIUCILSOWKNCUOC-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.67
Rot. Bonds1

About 2,3,6-tribromobenzoic acid

2,3,6-tribromobenzoic acid (PubChem CID 10948351) has the molecular formula C7H3Br3O2 and a molecular weight of 358.81 g/mol. Its IUPAC name is 2,3,6-tribromobenzoic acid.

Molecular Properties

Compound Name2,3,6-tribromobenzoic acid
PubChem CID10948351
Molecular FormulaC7H3Br3O2
Molecular Weight358.81 g/mol
Exact Mass355.77
IUPAC Name2,3,6-tribromobenzoic acid
SMILESO=C(O)c1c(Br)ccc(Br)c1Br
InChIInChI=1S/C7H3Br3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKeyIUCILSOWKNCUOC-UHFFFAOYSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-tribromobenzoic acid?
The IUPAC name of 2,3,6-tribromobenzoic acid (CID 10948351) is 2,3,6-tribromobenzoic acid.
What is the SMILES notation for 2,3,6-tribromobenzoic acid?
The canonical SMILES for 2,3,6-tribromobenzoic acid is O=C(O)c1c(Br)ccc(Br)c1Br.
What is the InChIKey of 2,3,6-tribromobenzoic acid?
The InChIKey is IUCILSOWKNCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2,3,6-tribromobenzoic acid?
2,3,6-tribromobenzoic acid has a molecular weight of 358.81 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tribromobenzoic acid is sourced from PubChem (CID 10948351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).