2-bromo-5-carboxyphenolate

C7H4BrO3- — CID 54741926

IUPAC2-bromo-5-carboxyphenolate
SMILESO=C(O)c1ccc(Br)c([O-])c1
InChIInChI=1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1
InChIKeyPAJSESFUWIYFNF-UHFFFAOYSA-M
MW216.01 g/mol
LogP1.22
Rot. Bonds1

About 2-bromo-5-carboxyphenolate

2-bromo-5-carboxyphenolate (PubChem CID 54741926) has the molecular formula C7H4BrO3- and a molecular weight of 216.01 g/mol. Its IUPAC name is 2-bromo-5-carboxyphenolate.

Molecular Properties

Compound Name2-bromo-5-carboxyphenolate
PubChem CID54741926
Molecular FormulaC7H4BrO3-
Molecular Weight216.01 g/mol
Exact Mass214.93
IUPAC Name2-bromo-5-carboxyphenolate
SMILESO=C(O)c1ccc(Br)c([O-])c1
InChIInChI=1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1
InChIKeyPAJSESFUWIYFNF-UHFFFAOYSA-M
XLogP1.22
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.01
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-carboxy-2-iodophenolate
CID 54694279
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-bromo-3-pyrrol-1-ylbenzoic acid
CID 107812762
4-bromo-3-(tetrazol-1-yl)benzoic acid
CID 107813624
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
2-bromoterephthalic acid;dihydrochloride
CID 175123722
sodium 2,4-dicarboxyphenolate
CID 159837316
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
4-bromo-3-imidazol-1-ylbenzoic acid
CID 84711748
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-carboxyphenolate?
The IUPAC name of 2-bromo-5-carboxyphenolate (CID 54741926) is 2-bromo-5-carboxyphenolate.
What is the SMILES notation for 2-bromo-5-carboxyphenolate?
The canonical SMILES for 2-bromo-5-carboxyphenolate is O=C(O)c1ccc(Br)c([O-])c1.
What is the InChIKey of 2-bromo-5-carboxyphenolate?
The InChIKey is PAJSESFUWIYFNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1.
What are the key properties of 2-bromo-5-carboxyphenolate?
2-bromo-5-carboxyphenolate has a molecular weight of 216.01 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-carboxyphenolate is sourced from PubChem (CID 54741926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).