ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate

C14H17NO2 — CID 2798128

IUPACethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CCC1c1cccnc1
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)13-8-4-3-7-12(13)11-6-5-9-15-10-11/h3-6,9-10,12-13H,2,7-8H2,1H3
InChIKeyATAHZGDGVWUBCW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.69
Rot. Bonds3

About ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate

ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate (PubChem CID 2798128) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
PubChem CID2798128
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nameethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=CCC1c1cccnc1
InChIInChI=1S/C14H17NO2/c1-2-17-14(16)13-8-4-3-7-12(13)11-6-5-9-15-10-11/h3-6,9-10,12-13H,2,7-8H2,1H3
InChIKeyATAHZGDGVWUBCW-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.69
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 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate (CID 2798128) is ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=CCC1c1cccnc1.
What is the InChIKey of ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is ATAHZGDGVWUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-17-14(16)13-8-4-3-7-12(13)11-6-5-9-15-10-11/h3-6,9-10,12-13H,2,7-8H2,1H3.
What are the key properties of ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate?
ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-pyridin-3-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 2798128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).