methyl 3-bromo-2-methoxypropanoate

C5H9BrO3 — CID 13085535

IUPACmethyl 3-bromo-2-methoxypropanoate
SMILESCOC(=O)C(CBr)OC
InChIInChI=1S/C5H9BrO3/c1-8-4(3-6)5(7)9-2/h4H,3H2,1-2H3
InChIKeyIHOZJTYBVQURSP-UHFFFAOYSA-N
MW197.03 g/mol
LogP0.57
Rot. Bonds3

About methyl 3-bromo-2-methoxypropanoate

methyl 3-bromo-2-methoxypropanoate (PubChem CID 13085535) has the molecular formula C5H9BrO3 and a molecular weight of 197.03 g/mol. Its IUPAC name is methyl 3-bromo-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-methoxypropanoate
PubChem CID13085535
Molecular FormulaC5H9BrO3
Molecular Weight197.03 g/mol
Exact Mass195.97
IUPAC Namemethyl 3-bromo-2-methoxypropanoate
SMILESCOC(=O)C(CBr)OC
InChIInChI=1S/C5H9BrO3/c1-8-4(3-6)5(7)9-2/h4H,3H2,1-2H3
InChIKeyIHOZJTYBVQURSP-UHFFFAOYSA-N
XLogP0.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-bromo-2-methoxypropanoate?
The IUPAC name of methyl 3-bromo-2-methoxypropanoate (CID 13085535) is methyl 3-bromo-2-methoxypropanoate.
What is the SMILES notation for methyl 3-bromo-2-methoxypropanoate?
The canonical SMILES for methyl 3-bromo-2-methoxypropanoate is COC(=O)C(CBr)OC.
What is the InChIKey of methyl 3-bromo-2-methoxypropanoate?
The InChIKey is IHOZJTYBVQURSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO3/c1-8-4(3-6)5(7)9-2/h4H,3H2,1-2H3.
What are the key properties of methyl 3-bromo-2-methoxypropanoate?
methyl 3-bromo-2-methoxypropanoate has a molecular weight of 197.03 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-methoxypropanoate is sourced from PubChem (CID 13085535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).