2,6-dibromo-4-carboxyphenolate

C7H3Br2O3- — CID 54675864

IUPAC2,6-dibromo-4-carboxyphenolate
SMILESO=C(O)c1cc(Br)c([O-])c(Br)c1
InChIInChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1
InChIKeyPHWAJJWKNLWZGJ-UHFFFAOYSA-M
MW294.91 g/mol
LogP1.98
Rot. Bonds1

About 2,6-dibromo-4-carboxyphenolate

2,6-dibromo-4-carboxyphenolate (PubChem CID 54675864) has the molecular formula C7H3Br2O3- and a molecular weight of 294.91 g/mol. Its IUPAC name is 2,6-dibromo-4-carboxyphenolate.

Molecular Properties

Compound Name2,6-dibromo-4-carboxyphenolate
PubChem CID54675864
Molecular FormulaC7H3Br2O3-
Molecular Weight294.91 g/mol
Exact Mass292.85
IUPAC Name2,6-dibromo-4-carboxyphenolate
SMILESO=C(O)c1cc(Br)c([O-])c(Br)c1
InChIInChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1
InChIKeyPHWAJJWKNLWZGJ-UHFFFAOYSA-M
XLogP1.98
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.91
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-carboxyphenolate?
The IUPAC name of 2,6-dibromo-4-carboxyphenolate (CID 54675864) is 2,6-dibromo-4-carboxyphenolate.
What is the SMILES notation for 2,6-dibromo-4-carboxyphenolate?
The canonical SMILES for 2,6-dibromo-4-carboxyphenolate is O=C(O)c1cc(Br)c([O-])c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-carboxyphenolate?
The InChIKey is PHWAJJWKNLWZGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1.
What are the key properties of 2,6-dibromo-4-carboxyphenolate?
2,6-dibromo-4-carboxyphenolate has a molecular weight of 294.91 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-carboxyphenolate is sourced from PubChem (CID 54675864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).