2,3-dibromo-4-(2-carboxyethyl)benzoic acid

C10H8Br2O4 — CID 141168899

IUPAC2,3-dibromo-4-(2-carboxyethyl)benzoic acid
SMILESO=C(O)CCc1ccc(C(=O)O)c(Br)c1Br
InChIInChI=1S/C10H8Br2O4/c11-8-5(2-4-7(13)14)1-3-6(9(8)12)10(15)16/h1,3H,2,4H2,(H,13,14)(H,15,16)
InChIKeyWPMADAVCLZTZFV-UHFFFAOYSA-N
MW351.98 g/mol
LogP2.93
Rot. Bonds4

About 2,3-dibromo-4-(2-carboxyethyl)benzoic acid

2,3-dibromo-4-(2-carboxyethyl)benzoic acid (PubChem CID 141168899) has the molecular formula C10H8Br2O4 and a molecular weight of 351.98 g/mol. Its IUPAC name is 2,3-dibromo-4-(2-carboxyethyl)benzoic acid.

Molecular Properties

Compound Name2,3-dibromo-4-(2-carboxyethyl)benzoic acid
PubChem CID141168899
Molecular FormulaC10H8Br2O4
Molecular Weight351.98 g/mol
Exact Mass349.88
IUPAC Name2,3-dibromo-4-(2-carboxyethyl)benzoic acid
SMILESO=C(O)CCc1ccc(C(=O)O)c(Br)c1Br
InChIInChI=1S/C10H8Br2O4/c11-8-5(2-4-7(13)14)1-3-6(9(8)12)10(15)16/h1,3H,2,4H2,(H,13,14)(H,15,16)
InChIKeyWPMADAVCLZTZFV-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.98
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-2,4-difluorophenyl)propanoic acid
CID 84807517
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84709646
3-[5-bromo-2-(fluoromethyl)phenyl]propanoic acid
CID 134622221
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
2,3-dibromo-4-(propanoyloxymethyl)benzoic acid
CID 25098236
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-(3-bromo-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 84810610
4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
3-(2-bicyclo[3.1.0]hexa-1,3,5-trienyl)propanoic acid
CID 66864173
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-(2-carboxyethyl)benzoic acid?
The IUPAC name of 2,3-dibromo-4-(2-carboxyethyl)benzoic acid (CID 141168899) is 2,3-dibromo-4-(2-carboxyethyl)benzoic acid.
What is the SMILES notation for 2,3-dibromo-4-(2-carboxyethyl)benzoic acid?
The canonical SMILES for 2,3-dibromo-4-(2-carboxyethyl)benzoic acid is O=C(O)CCc1ccc(C(=O)O)c(Br)c1Br.
What is the InChIKey of 2,3-dibromo-4-(2-carboxyethyl)benzoic acid?
The InChIKey is WPMADAVCLZTZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2O4/c11-8-5(2-4-7(13)14)1-3-6(9(8)12)10(15)16/h1,3H,2,4H2,(H,13,14)(H,15,16).
What are the key properties of 2,3-dibromo-4-(2-carboxyethyl)benzoic acid?
2,3-dibromo-4-(2-carboxyethyl)benzoic acid has a molecular weight of 351.98 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-(2-carboxyethyl)benzoic acid is sourced from PubChem (CID 141168899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).