3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one

C6H5Br3O2 — CID 89070666

IUPAC3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one
SMILESO=C1OC(=C(Br)Br)CC1CBr
InChIInChI=1S/C6H5Br3O2/c7-2-3-1-4(5(8)9)11-6(3)10/h3H,1-2H2
InChIKeyCPJSMSGKBJNTAB-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.90
Rot. Bonds1

About 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one

3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one (PubChem CID 89070666) has the molecular formula C6H5Br3O2 and a molecular weight of 348.82 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one
PubChem CID89070666
Molecular FormulaC6H5Br3O2
Molecular Weight348.82 g/mol
Exact Mass345.78
IUPAC Name3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one
SMILESO=C1OC(=C(Br)Br)CC1CBr
InChIInChI=1S/C6H5Br3O2/c7-2-3-1-4(5(8)9)11-6(3)10/h3H,1-2H2
InChIKeyCPJSMSGKBJNTAB-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one?
The IUPAC name of 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one (CID 89070666) is 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one.
What is the SMILES notation for 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one?
The canonical SMILES for 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one is O=C1OC(=C(Br)Br)CC1CBr.
What is the InChIKey of 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one?
The InChIKey is CPJSMSGKBJNTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br3O2/c7-2-3-1-4(5(8)9)11-6(3)10/h3H,1-2H2.
What are the key properties of 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one?
3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one has a molecular weight of 348.82 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(dibromomethylidene)oxolan-2-one is sourced from PubChem (CID 89070666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).