5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid

C8H3BrCl2O4 — CID 21417330

IUPAC5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cl)c(Br)c1Cl
InChIInChI=1S/C8H3BrCl2O4/c9-4-5(10)2(7(12)13)1-3(6(4)11)8(14)15/h1H,(H,12,13)(H,14,15)
InChIKeyNXAJZRKJHBKYAC-UHFFFAOYSA-N
MW313.92 g/mol
LogP3.15
Rot. Bonds2

About 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid

5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid (PubChem CID 21417330) has the molecular formula C8H3BrCl2O4 and a molecular weight of 313.92 g/mol. Its IUPAC name is 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
PubChem CID21417330
Molecular FormulaC8H3BrCl2O4
Molecular Weight313.92 g/mol
Exact Mass311.86
IUPAC Name5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(Cl)c(Br)c1Cl
InChIInChI=1S/C8H3BrCl2O4/c9-4-5(10)2(7(12)13)1-3(6(4)11)8(14)15/h1H,(H,12,13)(H,14,15)
InChIKeyNXAJZRKJHBKYAC-UHFFFAOYSA-N
XLogP3.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
2,5-dichloro-3-phenylbenzoic acid
CID 70699464
2-amino-4-bromo-3,5-dichlorobenzoic acid
CID 118019194
5-bromo-2-chloro-3-ethylbenzoic acid
CID 20977666
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
3-bromo-4-chloro-2-hydroxybenzoic acid
CID 131396911
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
2,5-dibromo-4-chlorobenzoic acid
CID 118497106
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
4-bromo-5-chloro-6-methylpyridine-3-carboxylic acid
CID 71757352

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid (CID 21417330) is 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)c(Cl)c(Br)c1Cl.
What is the InChIKey of 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid?
The InChIKey is NXAJZRKJHBKYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl2O4/c9-4-5(10)2(7(12)13)1-3(6(4)11)8(14)15/h1H,(H,12,13)(H,14,15).
What are the key properties of 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid?
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid has a molecular weight of 313.92 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21417330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).