ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H13NO2 — CID 14617842

IUPACethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C11H13NO2/c1-2-14-10(13)11(7-12)6-8-3-4-9(11)5-8/h3-4,8-9H,2,5-6H2,1H3
InChIKeyFGXNTDSGZNAGCK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.66
Rot. Bonds2

About ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 14617842) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID14617842
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)C1(C#N)CC2C=CC1C2
InChIInChI=1S/C11H13NO2/c1-2-14-10(13)11(7-12)6-8-3-4-9(11)5-8/h3-4,8-9H,2,5-6H2,1H3
InChIKeyFGXNTDSGZNAGCK-UHFFFAOYSA-N
XLogP1.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate 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 ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 14617842) is ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)C1(C#N)CC2C=CC1C2.
What is the InChIKey of ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FGXNTDSGZNAGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-10(13)11(7-12)6-8-3-4-9(11)5-8/h3-4,8-9H,2,5-6H2,1H3.
What are the key properties of ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 14617842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).