2-bromo-2-methoxyacetic acid

C3H5BrO3 — CID 20525444

IUPAC2-bromo-2-methoxyacetic acid
SMILESCOC(Br)C(=O)O
InChIInChI=1S/C3H5BrO3/c1-7-2(4)3(5)6/h2H,1H3,(H,5,6)
InChIKeyUVGFOBXCUPIVMJ-UHFFFAOYSA-N
MW168.97 g/mol
LogP0.44
Rot. Bonds2

About 2-bromo-2-methoxyacetic acid

2-bromo-2-methoxyacetic acid (PubChem CID 20525444) has the molecular formula C3H5BrO3 and a molecular weight of 168.97 g/mol. Its IUPAC name is 2-bromo-2-methoxyacetic acid.

Molecular Properties

Compound Name2-bromo-2-methoxyacetic acid
PubChem CID20525444
Molecular FormulaC3H5BrO3
Molecular Weight168.97 g/mol
Exact Mass167.94
IUPAC Name2-bromo-2-methoxyacetic acid
SMILESCOC(Br)C(=O)O
InChIInChI=1S/C3H5BrO3/c1-7-2(4)3(5)6/h2H,1H3,(H,5,6)
InChIKeyUVGFOBXCUPIVMJ-UHFFFAOYSA-N
XLogP0.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.97
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methoxyacetic acid?
The IUPAC name of 2-bromo-2-methoxyacetic acid (CID 20525444) is 2-bromo-2-methoxyacetic acid.
What is the SMILES notation for 2-bromo-2-methoxyacetic acid?
The canonical SMILES for 2-bromo-2-methoxyacetic acid is COC(Br)C(=O)O.
What is the InChIKey of 2-bromo-2-methoxyacetic acid?
The InChIKey is UVGFOBXCUPIVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO3/c1-7-2(4)3(5)6/h2H,1H3,(H,5,6).
What are the key properties of 2-bromo-2-methoxyacetic acid?
2-bromo-2-methoxyacetic acid has a molecular weight of 168.97 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methoxyacetic acid is sourced from PubChem (CID 20525444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).