5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione

C10H11ClO3 — CID 135080861

IUPAC5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C(=O)C(=O)C1C=C2Cl
InChIInChI=1S/C10H11ClO3/c1-2-14-8-4-5-7(11)3-6(8)10(13)9(5)12/h3,5-6,8H,2,4H2,1H3
InChIKeyIMYNYGWGIUPTBH-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.30
Rot. Bonds2

About 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione

5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione (PubChem CID 135080861) has the molecular formula C10H11ClO3 and a molecular weight of 214.65 g/mol. Its IUPAC name is 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione.

Molecular Properties

Compound Name5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
PubChem CID135080861
Molecular FormulaC10H11ClO3
Molecular Weight214.65 g/mol
Exact Mass214.04
IUPAC Name5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
SMILESCCOC1CC2C(=O)C(=O)C1C=C2Cl
InChIInChI=1S/C10H11ClO3/c1-2-14-8-4-5-7(11)3-6(8)10(13)9(5)12/h3,5-6,8H,2,4H2,1H3
InChIKeyIMYNYGWGIUPTBH-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-8-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135080755
7-Ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 135081131
7-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85365181
8-Ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 85404929
7-Butoxybicyclo[2.2.2]oct-5-en-2-one
CID 134975152
(1S,4S,8S)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929142
(1S,4S,8R)-8-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929143
(1R,4R,7R)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929166
(1R,4R,7S)-7-ethoxy-5-fluorobicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100929167
(1R,4R)-7-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11008804
(1S,4S)-8-ethoxy-5-methylbicyclo[2.2.2]oct-5-ene-2,3-dione
CID 11116916
(1S,4S,7R)-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione
CID 100928835

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The IUPAC name of 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione (CID 135080861) is 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione.
What is the SMILES notation for 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The canonical SMILES for 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione is CCOC1CC2C(=O)C(=O)C1C=C2Cl.
What is the InChIKey of 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
The InChIKey is IMYNYGWGIUPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO3/c1-2-14-8-4-5-7(11)3-6(8)10(13)9(5)12/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione?
5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione has a molecular weight of 214.65 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-ethoxybicyclo[2.2.2]oct-5-ene-2,3-dione is sourced from PubChem (CID 135080861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).