[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate

C11H13NO2 — CID 134893695

IUPAC[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESCC(=O)OC1(C#N)C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H13NO2/c1-8(13)14-11(7-12)6-9-2-4-10(11)5-3-9/h2,4,9-10H,3,5-6H2,1H3/t9-,10+,11?/m1/s1
InChIKeyUDDICESZFSUVLV-JKIOLJMWSA-N
MW191.23 g/mol
LogP1.80
Rot. Bonds1

About [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate

[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate (PubChem CID 134893695) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate.

Molecular Properties

Compound Name[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
PubChem CID134893695
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
SMILESCC(=O)OC1(C#N)C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H13NO2/c1-8(13)14-11(7-12)6-9-2-4-10(11)5-3-9/h2,4,9-10H,3,5-6H2,1H3/t9-,10+,11?/m1/s1
InChIKeyUDDICESZFSUVLV-JKIOLJMWSA-N
XLogP1.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The IUPAC name of [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate (CID 134893695) is [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate.
What is the SMILES notation for [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The canonical SMILES for [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate is CC(=O)OC1(C#N)C[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate?
The InChIKey is UDDICESZFSUVLV-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-8(13)14-11(7-12)6-9-2-4-10(11)5-3-9/h2,4,9-10H,3,5-6H2,1H3/t9-,10+,11?/m1/s1.
What are the key properties of [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate?
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate has a molecular weight of 191.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate is sourced from PubChem (CID 134893695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).