propanoyl 2,3-dibromopropanoate

C6H8Br2O3 — CID 88675579

IUPACpropanoyl 2,3-dibromopropanoate
SMILESCCC(=O)OC(=O)C(Br)CBr
InChIInChI=1S/C6H8Br2O3/c1-2-5(9)11-6(10)4(8)3-7/h4H,2-3H2,1H3
InChIKeyFMOVTYGWZBMYLS-UHFFFAOYSA-N
MW287.94 g/mol
LogP1.62
Rot. Bonds3

About propanoyl 2,3-dibromopropanoate

propanoyl 2,3-dibromopropanoate (PubChem CID 88675579) has the molecular formula C6H8Br2O3 and a molecular weight of 287.94 g/mol. Its IUPAC name is propanoyl 2,3-dibromopropanoate.

Molecular Properties

Compound Namepropanoyl 2,3-dibromopropanoate
PubChem CID88675579
Molecular FormulaC6H8Br2O3
Molecular Weight287.94 g/mol
Exact Mass285.88
IUPAC Namepropanoyl 2,3-dibromopropanoate
SMILESCCC(=O)OC(=O)C(Br)CBr
InChIInChI=1S/C6H8Br2O3/c1-2-5(9)11-6(10)4(8)3-7/h4H,2-3H2,1H3
InChIKeyFMOVTYGWZBMYLS-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.94
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanoyl 2,3-dibromopropanoate?
The IUPAC name of propanoyl 2,3-dibromopropanoate (CID 88675579) is propanoyl 2,3-dibromopropanoate.
What is the SMILES notation for propanoyl 2,3-dibromopropanoate?
The canonical SMILES for propanoyl 2,3-dibromopropanoate is CCC(=O)OC(=O)C(Br)CBr.
What is the InChIKey of propanoyl 2,3-dibromopropanoate?
The InChIKey is FMOVTYGWZBMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O3/c1-2-5(9)11-6(10)4(8)3-7/h4H,2-3H2,1H3.
What are the key properties of propanoyl 2,3-dibromopropanoate?
propanoyl 2,3-dibromopropanoate has a molecular weight of 287.94 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 2,3-dibromopropanoate is sourced from PubChem (CID 88675579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).