2-bromopropanoic acid;methoxymethane

C5H11BrO3 — CID 159963674

IUPAC2-bromopropanoic acid;methoxymethane
SMILESCC(Br)C(=O)O.COC
InChIInChI=1S/C3H5BrO2.C2H6O/c1-2(4)3(5)6;1-3-2/h2H,1H3,(H,5,6);1-2H3
InChIKeyODQOGCDDJPPTFW-UHFFFAOYSA-N
MW199.04 g/mol
LogP1.12
Rot. Bonds1

About 2-bromopropanoic acid;methoxymethane

2-bromopropanoic acid;methoxymethane (PubChem CID 159963674) has the molecular formula C5H11BrO3 and a molecular weight of 199.04 g/mol. Its IUPAC name is 2-bromopropanoic acid;methoxymethane.

Molecular Properties

Compound Name2-bromopropanoic acid;methoxymethane
PubChem CID159963674
Molecular FormulaC5H11BrO3
Molecular Weight199.04 g/mol
Exact Mass197.99
IUPAC Name2-bromopropanoic acid;methoxymethane
SMILESCC(Br)C(=O)O.COC
InChIInChI=1S/C3H5BrO2.C2H6O/c1-2(4)3(5)6;1-3-2/h2H,1H3,(H,5,6);1-2H3
InChIKeyODQOGCDDJPPTFW-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.04
LogP ≤ 51.12
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-bromopropanoic acid;methoxymethane?
The IUPAC name of 2-bromopropanoic acid;methoxymethane (CID 159963674) is 2-bromopropanoic acid;methoxymethane.
What is the SMILES notation for 2-bromopropanoic acid;methoxymethane?
The canonical SMILES for 2-bromopropanoic acid;methoxymethane is CC(Br)C(=O)O.COC.
What is the InChIKey of 2-bromopropanoic acid;methoxymethane?
The InChIKey is ODQOGCDDJPPTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO2.C2H6O/c1-2(4)3(5)6;1-3-2/h2H,1H3,(H,5,6);1-2H3.
What are the key properties of 2-bromopropanoic acid;methoxymethane?
2-bromopropanoic acid;methoxymethane has a molecular weight of 199.04 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoic acid;methoxymethane is sourced from PubChem (CID 159963674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).