3-(bromomethylidene)oxolane-2,5-dione

C5H3BrO3 — CID 54107095

IUPAC3-(bromomethylidene)oxolane-2,5-dione
SMILESO=C1CC(=CBr)C(=O)O1
InChIInChI=1S/C5H3BrO3/c6-2-3-1-4(7)9-5(3)8/h2H,1H2
InChIKeyNEMRCDYXINDZQG-UHFFFAOYSA-N
MW190.98 g/mol
LogP0.74
Rot. Bonds

About 3-(bromomethylidene)oxolane-2,5-dione

3-(bromomethylidene)oxolane-2,5-dione (PubChem CID 54107095) has the molecular formula C5H3BrO3 and a molecular weight of 190.98 g/mol. Its IUPAC name is 3-(bromomethylidene)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(bromomethylidene)oxolane-2,5-dione
PubChem CID54107095
Molecular FormulaC5H3BrO3
Molecular Weight190.98 g/mol
Exact Mass189.93
IUPAC Name3-(bromomethylidene)oxolane-2,5-dione
SMILESO=C1CC(=CBr)C(=O)O1
InChIInChI=1S/C5H3BrO3/c6-2-3-1-4(7)9-5(3)8/h2H,1H2
InChIKeyNEMRCDYXINDZQG-UHFFFAOYSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.98
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethylidene)oxolane-2,5-dione?
The IUPAC name of 3-(bromomethylidene)oxolane-2,5-dione (CID 54107095) is 3-(bromomethylidene)oxolane-2,5-dione.
What is the SMILES notation for 3-(bromomethylidene)oxolane-2,5-dione?
The canonical SMILES for 3-(bromomethylidene)oxolane-2,5-dione is O=C1CC(=CBr)C(=O)O1.
What is the InChIKey of 3-(bromomethylidene)oxolane-2,5-dione?
The InChIKey is NEMRCDYXINDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrO3/c6-2-3-1-4(7)9-5(3)8/h2H,1H2.
What are the key properties of 3-(bromomethylidene)oxolane-2,5-dione?
3-(bromomethylidene)oxolane-2,5-dione has a molecular weight of 190.98 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethylidene)oxolane-2,5-dione is sourced from PubChem (CID 54107095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).