ethyl 2-bromo-5-oxocyclopentene-1-carboxylate

C8H9BrO3 — CID 11673090

IUPACethyl 2-bromo-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(Br)CCC1=O
InChIInChI=1S/C8H9BrO3/c1-2-12-8(11)7-5(9)3-4-6(7)10/h2-4H2,1H3
InChIKeyJARYQPGDZBFXDV-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.56
Rot. Bonds2

About ethyl 2-bromo-5-oxocyclopentene-1-carboxylate

ethyl 2-bromo-5-oxocyclopentene-1-carboxylate (PubChem CID 11673090) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is ethyl 2-bromo-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-oxocyclopentene-1-carboxylate
PubChem CID11673090
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Nameethyl 2-bromo-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(Br)CCC1=O
InChIInChI=1S/C8H9BrO3/c1-2-12-8(11)7-5(9)3-4-6(7)10/h2-4H2,1H3
InChIKeyJARYQPGDZBFXDV-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[(5S)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773480
[(1R)-1-[(5S)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773482
[(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773483
[(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773481
[(1S)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 162843270
[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 162959838
4-Bromo-3-butyl-5-methyl-2(5h)-furanone
CID 11776138
Ethyl 2-methyl-5-oxo-cyclopentene-1-carboxylate
CID 12454216
Propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
CID 134857669
1-Cyclopentene-1-carboxylic acid, 5-oxo-, ethyl ester
CID 11263613
4,5-Dibromo-5-(bromomethyl)-3-butylfuran-2-one
CID 21636736
ethyl (2E)-2-(2-bromopropylidene)-3-oxohexanoate
CID 135049677

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-bromo-5-oxocyclopentene-1-carboxylate (CID 11673090) is ethyl 2-bromo-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C(Br)CCC1=O.
What is the InChIKey of ethyl 2-bromo-5-oxocyclopentene-1-carboxylate?
The InChIKey is JARYQPGDZBFXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-2-12-8(11)7-5(9)3-4-6(7)10/h2-4H2,1H3.
What are the key properties of ethyl 2-bromo-5-oxocyclopentene-1-carboxylate?
ethyl 2-bromo-5-oxocyclopentene-1-carboxylate has a molecular weight of 233.06 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11673090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).