2,5-dibromo-4-chlorobenzoic acid

C7H3Br2ClO2 — CID 118497106

IUPAC2,5-dibromo-4-chlorobenzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)cc1Br
InChIInChI=1S/C7H3Br2ClO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyZTYAEIKZSIGKLR-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.56
Rot. Bonds1

About 2,5-dibromo-4-chlorobenzoic acid

2,5-dibromo-4-chlorobenzoic acid (PubChem CID 118497106) has the molecular formula C7H3Br2ClO2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2,5-dibromo-4-chlorobenzoic acid.

Molecular Properties

Compound Name2,5-dibromo-4-chlorobenzoic acid
PubChem CID118497106
Molecular FormulaC7H3Br2ClO2
Molecular Weight314.36 g/mol
Exact Mass311.82
IUPAC Name2,5-dibromo-4-chlorobenzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)cc1Br
InChIInChI=1S/C7H3Br2ClO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyZTYAEIKZSIGKLR-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.56
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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Related Compounds

5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
CID 142721146
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
4-bromo-2-chloro-5-methylsulfanylbenzoic acid
CID 91881657
3-bromo-6-chloronaphthalene-2-carboxylic acid
CID 175483572
lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
CID 158252681
2-bromo-4,5-dichlorobenzenecarbothioamide
CID 134588977
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
CID 21417330

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-chlorobenzoic acid?
The IUPAC name of 2,5-dibromo-4-chlorobenzoic acid (CID 118497106) is 2,5-dibromo-4-chlorobenzoic acid.
What is the SMILES notation for 2,5-dibromo-4-chlorobenzoic acid?
The canonical SMILES for 2,5-dibromo-4-chlorobenzoic acid is O=C(O)c1cc(Br)c(Cl)cc1Br.
What is the InChIKey of 2,5-dibromo-4-chlorobenzoic acid?
The InChIKey is ZTYAEIKZSIGKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2ClO2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2,5-dibromo-4-chlorobenzoic acid?
2,5-dibromo-4-chlorobenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-chlorobenzoic acid is sourced from PubChem (CID 118497106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).