3-(1-bromo-1-carboxyethyl)benzoic acid

C10H9BrO4 — CID 91538615

IUPAC3-(1-bromo-1-carboxyethyl)benzoic acid
SMILESCC(Br)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H9BrO4/c1-10(11,9(14)15)7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyKORSTIJKGWOKAC-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.08
Rot. Bonds3

About 3-(1-bromo-1-carboxyethyl)benzoic acid

3-(1-bromo-1-carboxyethyl)benzoic acid (PubChem CID 91538615) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 3-(1-bromo-1-carboxyethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-bromo-1-carboxyethyl)benzoic acid
PubChem CID91538615
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name3-(1-bromo-1-carboxyethyl)benzoic acid
SMILESCC(Br)(C(=O)O)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H9BrO4/c1-10(11,9(14)15)7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyKORSTIJKGWOKAC-UHFFFAOYSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
CID 175726263
CID 175726263
3-(2-methyl-3-sulfanylbutan-2-yl)benzoic acid
CID 115034640
3-(2-hydroxy-3-methylbutan-2-yl)benzoic acid
CID 115025774
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-1-carboxyethyl)benzoic acid?
The IUPAC name of 3-(1-bromo-1-carboxyethyl)benzoic acid (CID 91538615) is 3-(1-bromo-1-carboxyethyl)benzoic acid.
What is the SMILES notation for 3-(1-bromo-1-carboxyethyl)benzoic acid?
The canonical SMILES for 3-(1-bromo-1-carboxyethyl)benzoic acid is CC(Br)(C(=O)O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-bromo-1-carboxyethyl)benzoic acid?
The InChIKey is KORSTIJKGWOKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-10(11,9(14)15)7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(1-bromo-1-carboxyethyl)benzoic acid?
3-(1-bromo-1-carboxyethyl)benzoic acid has a molecular weight of 273.08 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-1-carboxyethyl)benzoic acid is sourced from PubChem (CID 91538615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).