2-(2-bromophenyl)butanedioic acid

C10H9BrO4 — CID 53407298

IUPAC2-(2-bromophenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKeyZYVUHPNGZXZEFZ-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.09
Rot. Bonds4

About 2-(2-bromophenyl)butanedioic acid

2-(2-bromophenyl)butanedioic acid (PubChem CID 53407298) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 2-(2-bromophenyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)butanedioic acid
PubChem CID53407298
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name2-(2-bromophenyl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1ccccc1Br
InChIInChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15)
InChIKeyZYVUHPNGZXZEFZ-UHFFFAOYSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)butanedioic acid?
The IUPAC name of 2-(2-bromophenyl)butanedioic acid (CID 53407298) is 2-(2-bromophenyl)butanedioic acid.
What is the SMILES notation for 2-(2-bromophenyl)butanedioic acid?
The canonical SMILES for 2-(2-bromophenyl)butanedioic acid is O=C(O)CC(C(=O)O)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)butanedioic acid?
The InChIKey is ZYVUHPNGZXZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2-bromophenyl)butanedioic acid?
2-(2-bromophenyl)butanedioic acid has a molecular weight of 273.08 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)butanedioic acid is sourced from PubChem (CID 53407298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).