ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H13NO2 — CID 102574080

IUPACethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h3-4,7-10H,2,5H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyYFXVWSKNKIBNPS-RGOKHQFPSA-N
MW191.23 g/mol
LogP1.51
Rot. Bonds2

About ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 102574080) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID102574080
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C11H13NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h3-4,7-10H,2,5H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyYFXVWSKNKIBNPS-RGOKHQFPSA-N
XLogP1.51
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 ≤ 51.51
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 ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 102574080) is ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1[C@H](C#N)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YFXVWSKNKIBNPS-RGOKHQFPSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-14-11(13)10-8-4-3-7(5-8)9(10)6-12/h3-4,7-10H,2,5H2,1H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 191.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,4S)-3-cyanobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 102574080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).