ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate

C8H11BrO3 — CID 59203731

IUPACethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(CBr)OCC1
InChIInChI=1S/C8H11BrO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h2-5H2,1H3
InChIKeyXUPDHJVNSNYNMB-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.62
Rot. Bonds3

About ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate

ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate (PubChem CID 59203731) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate
PubChem CID59203731
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Nameethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(CBr)OCC1
InChIInChI=1S/C8H11BrO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h2-5H2,1H3
InChIKeyXUPDHJVNSNYNMB-UHFFFAOYSA-N
XLogP1.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.62
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 ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate (CID 59203731) is ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(CBr)OCC1.
What is the InChIKey of ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate?
The InChIKey is XUPDHJVNSNYNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h2-5H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate?
ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate has a molecular weight of 235.08 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 ethyl 5-(bromomethyl)-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 59203731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).