ethyl 2-bromo-2-cyclopentylideneacetate

C9H13BrO2 — CID 11042635

IUPACethyl 2-bromo-2-cyclopentylideneacetate
SMILESCCOC(=O)C(Br)=C1CCCC1
InChIInChI=1S/C9H13BrO2/c1-2-12-9(11)8(10)7-5-3-4-6-7/h2-6H2,1H3
InChIKeyXKSPJUPLSBXVPR-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds2

About ethyl 2-bromo-2-cyclopentylideneacetate

ethyl 2-bromo-2-cyclopentylideneacetate (PubChem CID 11042635) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is ethyl 2-bromo-2-cyclopentylideneacetate.

Molecular Properties

Compound Nameethyl 2-bromo-2-cyclopentylideneacetate
PubChem CID11042635
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Nameethyl 2-bromo-2-cyclopentylideneacetate
SMILESCCOC(=O)C(Br)=C1CCCC1
InChIInChI=1S/C9H13BrO2/c1-2-12-9(11)8(10)7-5-3-4-6-7/h2-6H2,1H3
InChIKeyXKSPJUPLSBXVPR-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-cyclopentylideneacetate?
The IUPAC name of ethyl 2-bromo-2-cyclopentylideneacetate (CID 11042635) is ethyl 2-bromo-2-cyclopentylideneacetate.
What is the SMILES notation for ethyl 2-bromo-2-cyclopentylideneacetate?
The canonical SMILES for ethyl 2-bromo-2-cyclopentylideneacetate is CCOC(=O)C(Br)=C1CCCC1.
What is the InChIKey of ethyl 2-bromo-2-cyclopentylideneacetate?
The InChIKey is XKSPJUPLSBXVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-2-12-9(11)8(10)7-5-3-4-6-7/h2-6H2,1H3.
What are the key properties of ethyl 2-bromo-2-cyclopentylideneacetate?
ethyl 2-bromo-2-cyclopentylideneacetate has a molecular weight of 233.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-cyclopentylideneacetate is sourced from PubChem (CID 11042635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).