2-bromoterephthalic acid;dihydrochloride

C8H7BrCl2O4 — CID 175123722

IUPAC2-bromoterephthalic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C8H5BrO4.2ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H
InChIKeySTLZLFDNZPYWMZ-UHFFFAOYSA-N
MW317.95 g/mol
LogP2.69
Rot. Bonds2

About 2-bromoterephthalic acid;dihydrochloride

2-bromoterephthalic acid;dihydrochloride (PubChem CID 175123722) has the molecular formula C8H7BrCl2O4 and a molecular weight of 317.95 g/mol. Its IUPAC name is 2-bromoterephthalic acid;dihydrochloride.

Molecular Properties

Compound Name2-bromoterephthalic acid;dihydrochloride
PubChem CID175123722
Molecular FormulaC8H7BrCl2O4
Molecular Weight317.95 g/mol
Exact Mass315.89
IUPAC Name2-bromoterephthalic acid;dihydrochloride
SMILESCl.Cl.O=C(O)c1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C8H5BrO4.2ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H
InChIKeySTLZLFDNZPYWMZ-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.95
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
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tris(2-aminoterephthalic acid);iron
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benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
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2-bromo-5-carboxyphenolate
CID 54741926
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Frequently Asked Questions

What is the IUPAC name of 2-bromoterephthalic acid;dihydrochloride?
The IUPAC name of 2-bromoterephthalic acid;dihydrochloride (CID 175123722) is 2-bromoterephthalic acid;dihydrochloride.
What is the SMILES notation for 2-bromoterephthalic acid;dihydrochloride?
The canonical SMILES for 2-bromoterephthalic acid;dihydrochloride is Cl.Cl.O=C(O)c1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromoterephthalic acid;dihydrochloride?
The InChIKey is STLZLFDNZPYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO4.2ClH/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h1-3H,(H,10,11)(H,12,13);2*1H.
What are the key properties of 2-bromoterephthalic acid;dihydrochloride?
2-bromoterephthalic acid;dihydrochloride has a molecular weight of 317.95 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoterephthalic acid;dihydrochloride is sourced from PubChem (CID 175123722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).