methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H13NO2 — CID 12873900

IUPACmethyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H13NO2/c1-14-10(13)11(7-12)6-8-2-4-9(11)5-3-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9+,11+/m1/s1
InChIKeyFCVDIGIOUTZXRU-YWVKMMECSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds1

About methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 12873900) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID12873900
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Namemethyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C#N)C[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H13NO2/c1-14-10(13)11(7-12)6-8-2-4-9(11)5-3-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9+,11+/m1/s1
InChIKeyFCVDIGIOUTZXRU-YWVKMMECSA-N
XLogP1.66
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 ≤ 51.66
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 (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 12873900) is methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@]1(C#N)C[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is FCVDIGIOUTZXRU-YWVKMMECSA-N. The full InChI is InChI=1S/C11H13NO2/c1-14-10(13)11(7-12)6-8-2-4-9(11)5-3-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9+,11+/m1/s1.
What are the key properties of methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-2-cyanobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 12873900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).