4-(bromomethyl)-1,3-dioxolan-2-one

C4H5BrO3 — CID 13226941

IUPAC4-(bromomethyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(CBr)O1
InChIInChI=1S/C4H5BrO3/c5-1-3-2-7-4(6)8-3/h3H,1-2H2
InChIKeyREVYVQPGZUCIOE-UHFFFAOYSA-N
MW180.98 g/mol
LogP0.92
Rot. Bonds1

About 4-(bromomethyl)-1,3-dioxolan-2-one

4-(bromomethyl)-1,3-dioxolan-2-one (PubChem CID 13226941) has the molecular formula C4H5BrO3 and a molecular weight of 180.98 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-dioxolan-2-one
PubChem CID13226941
Molecular FormulaC4H5BrO3
Molecular Weight180.98 g/mol
Exact Mass179.94
IUPAC Name4-(bromomethyl)-1,3-dioxolan-2-one
SMILESO=C1OCC(CBr)O1
InChIInChI=1S/C4H5BrO3/c5-1-3-2-7-4(6)8-3/h3H,1-2H2
InChIKeyREVYVQPGZUCIOE-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 50.92
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 4-(bromomethyl)-1,3-dioxolan-2-one?
The IUPAC name of 4-(bromomethyl)-1,3-dioxolan-2-one (CID 13226941) is 4-(bromomethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for 4-(bromomethyl)-1,3-dioxolan-2-one?
The canonical SMILES for 4-(bromomethyl)-1,3-dioxolan-2-one is O=C1OCC(CBr)O1.
What is the InChIKey of 4-(bromomethyl)-1,3-dioxolan-2-one?
The InChIKey is REVYVQPGZUCIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO3/c5-1-3-2-7-4(6)8-3/h3H,1-2H2.
What are the key properties of 4-(bromomethyl)-1,3-dioxolan-2-one?
4-(bromomethyl)-1,3-dioxolan-2-one has a molecular weight of 180.98 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 13226941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).