methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H15NO3 — CID 14104897

IUPACmethyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(C(C)=O)C2
InChIInChI=1S/C11H15NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,8-10H,5-6H2,1-2H3
InChIKeyHOQNBMUUQHMMPA-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.22
Rot. Bonds1

About methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 14104897) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID14104897
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(C(C)=O)C2
InChIInChI=1S/C11H15NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,8-10H,5-6H2,1-2H3
InChIKeyHOQNBMUUQHMMPA-UHFFFAOYSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 14104897) is methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)N1CC2C=CC1C(C(C)=O)C2.
What is the InChIKey of methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is HOQNBMUUQHMMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(13)9-5-8-3-4-10(9)12(6-8)11(14)15-2/h3-4,8-10H,5-6H2,1-2H3.
What are the key properties of methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 14104897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).