ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate

C9H11NO3 — CID 23496771

IUPACethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(C1)C(=O)N2
InChIInChI=1S/C9H11NO3/c1-2-13-8(12)9-4-3-6(5-9)7(11)10-9/h3-4,6H,2,5H2,1H3,(H,10,11)
InChIKeyHHVAVEFONHDKNL-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds2

About ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate

ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate (PubChem CID 23496771) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate
PubChem CID23496771
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate
SMILESCCOC(=O)C12C=CC(C1)C(=O)N2
InChIInChI=1S/C9H11NO3/c1-2-13-8(12)9-4-3-6(5-9)7(11)10-9/h3-4,6H,2,5H2,1H3,(H,10,11)
InChIKeyHHVAVEFONHDKNL-UHFFFAOYSA-N
XLogP-0.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
diethyl (1S,2R,6R,7R)-4,5-dioxo-3-azatricyclo[5.2.2.02,6]undec-8-ene-2,6-dicarboxylate
CID 10471296
diethyl (3aS)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 101063756
diethyl (3aR)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 14917926
ethyl 2-azabicyclo[2.1.1]hexane-1-carboxylate;hydrochloride
CID 122164494
diethyl 4,7-dioxo-1,3-dihydroindene-2,2-dicarboxylate
CID 121351241
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
trans-ethyl (1S,5R)-5-chloro-1-methyl-2-oxocyclohexane-1-carboxylate
CID 130891027
diethyl (1R,2R,6R,7S)-4,5-dioxo-3-azatricyclo[5.4.0.02,6]undec-10-ene-2,6-dicarboxylate
CID 10041729
ethyl 2-ethyl-5-oxopyrrolidine-2-carboxylate
CID 58405373

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate?
The IUPAC name of ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate (CID 23496771) is ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate is CCOC(=O)C12C=CC(C1)C(=O)N2.
What is the InChIKey of ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate?
The InChIKey is HHVAVEFONHDKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-13-8(12)9-4-3-6(5-9)7(11)10-9/h3-4,6H,2,5H2,1H3,(H,10,11).
What are the key properties of ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate?
ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-1-carboxylate is sourced from PubChem (CID 23496771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).