ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate

C11H11NO2 — CID 89207064

IUPACethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
SMILESCCOC(=O)C12CN1c1ccccc12
InChIInChI=1S/C11H11NO2/c1-2-14-10(13)11-7-12(11)9-6-4-3-5-8(9)11/h3-6H,2,7H2,1H3
InChIKeyVGXGIYIGOHJNFA-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.28
Rot. Bonds2

About ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate

ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate (PubChem CID 89207064) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
PubChem CID89207064
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Nameethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
SMILESCCOC(=O)C12CN1c1ccccc12
InChIInChI=1S/C11H11NO2/c1-2-14-10(13)11-7-12(11)9-6-4-3-5-8(9)11/h3-6H,2,7H2,1H3
InChIKeyVGXGIYIGOHJNFA-UHFFFAOYSA-N
XLogP1.28
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate?
The IUPAC name of ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate (CID 89207064) is ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate.
What is the SMILES notation for ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate?
The canonical SMILES for ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate is CCOC(=O)C12CN1c1ccccc12.
What is the InChIKey of ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate?
The InChIKey is VGXGIYIGOHJNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-14-10(13)11-7-12(11)9-6-4-3-5-8(9)11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate?
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate has a molecular weight of 189.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate is sourced from PubChem (CID 89207064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).