ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate

C13H15BrO3 — CID 130331472

IUPACethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(Br)cc1C1C=CCCC1
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)12-10(8-11(14)17-12)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3
InChIKeyVICUJTSOOQMIKY-UHFFFAOYSA-N
MW299.16 g/mol
LogP4.04
Rot. Bonds3

About ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate

ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate (PubChem CID 130331472) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate
PubChem CID130331472
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate
SMILESCCOC(=O)c1oc(Br)cc1C1C=CCCC1
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)12-10(8-11(14)17-12)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3
InChIKeyVICUJTSOOQMIKY-UHFFFAOYSA-N
XLogP4.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate (CID 130331472) is ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate is CCOC(=O)c1oc(Br)cc1C1C=CCCC1.
What is the InChIKey of ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate?
The InChIKey is VICUJTSOOQMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-16-13(15)12-10(8-11(14)17-12)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3.
What are the key properties of ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate?
ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-cyclohex-2-en-1-ylfuran-2-carboxylate is sourced from PubChem (CID 130331472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).