ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate

C11H12ClN2O2+ — CID 123583660

IUPACethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnc2c(c1Cl)=C[N+]=2CC
InChIInChI=1S/C11H12ClN2O2/c1-3-14-6-8-9(12)7(5-13-10(8)14)11(15)16-4-2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyUVBMKGVTXHWKHO-UHFFFAOYSA-N
MW239.68 g/mol
LogP0.17
Rot. Bonds3

About ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate

ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate (PubChem CID 123583660) has the molecular formula C11H12ClN2O2+ and a molecular weight of 239.68 g/mol. Its IUPAC name is ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate
PubChem CID123583660
Molecular FormulaC11H12ClN2O2+
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Nameethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnc2c(c1Cl)=C[N+]=2CC
InChIInChI=1S/C11H12ClN2O2/c1-3-14-6-8-9(12)7(5-13-10(8)14)11(15)16-4-2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyUVBMKGVTXHWKHO-UHFFFAOYSA-N
XLogP0.17
TPSA42.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate?
The IUPAC name of ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate (CID 123583660) is ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate is CCOC(=O)c1cnc2c(c1Cl)=C[N+]=2CC.
What is the InChIKey of ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate?
The InChIKey is UVBMKGVTXHWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN2O2/c1-3-14-6-8-9(12)7(5-13-10(8)14)11(15)16-4-2/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate?
ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate has a molecular weight of 239.68 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-8-ethyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene-4-carboxylate is sourced from PubChem (CID 123583660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).