ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C9H9FO3 — CID 85263803

IUPACethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=C(F)C(=O)C21
InChIInChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3
InChIKeyUMCCVVFXPBVAED-UHFFFAOYSA-N
MW184.17 g/mol
LogP0.85
Rot. Bonds2

About ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 85263803) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID85263803
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Nameethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)C1C2C=C(F)C(=O)C21
InChIInChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3
InChIKeyUMCCVVFXPBVAED-UHFFFAOYSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 85263803) is ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is CCOC(=O)C1C2C=C(F)C(=O)C21.
What is the InChIKey of ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is UMCCVVFXPBVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 184.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 85263803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).