4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid

C8H3BrCl2O4 — CID 141400007

IUPAC4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(Cl)cc(Br)c(C(=O)O)c1Cl
InChIInChI=1S/C8H3BrCl2O4/c9-2-1-3(10)5(8(14)15)6(11)4(2)7(12)13/h1H,(H,12,13)(H,14,15)
InChIKeyRNQQOXMHGSVIPA-UHFFFAOYSA-N
MW313.92 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid

4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid (PubChem CID 141400007) has the molecular formula C8H3BrCl2O4 and a molecular weight of 313.92 g/mol. Its IUPAC name is 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid
PubChem CID141400007
Molecular FormulaC8H3BrCl2O4
Molecular Weight313.92 g/mol
Exact Mass311.86
IUPAC Name4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1c(Cl)cc(Br)c(C(=O)O)c1Cl
InChIInChI=1S/C8H3BrCl2O4/c9-2-1-3(10)5(8(14)15)6(11)4(2)7(12)13/h1H,(H,12,13)(H,14,15)
InChIKeyRNQQOXMHGSVIPA-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid (CID 141400007) is 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid is O=C(O)c1c(Cl)cc(Br)c(C(=O)O)c1Cl.
What is the InChIKey of 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid?
The InChIKey is RNQQOXMHGSVIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl2O4/c9-2-1-3(10)5(8(14)15)6(11)4(2)7(12)13/h1H,(H,12,13)(H,14,15).
What are the key properties of 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid?
4-bromo-2,6-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 4-bromo-2,6-dichlorobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 141400007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).