ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

C16H17FN2O2 — CID 85313123

IUPACethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(c3ccc(F)nc3)C1CC2
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)19-12-4-3-5-13(14(19)8-7-12)11-6-9-15(17)18-10-11/h2,5-6,9-10,12,14H,1,3-4,7-8H2
InChIKeyQYEBPJKIBRHNRZ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.51
Rot. Bonds2

About ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate

ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (PubChem CID 85313123) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nameethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
PubChem CID85313123
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
SMILESC=COC(=O)N1C2CCC=C(c3ccc(F)nc3)C1CC2
InChIInChI=1S/C16H17FN2O2/c1-2-21-16(20)19-12-4-3-5-13(14(19)8-7-12)11-6-9-15(17)18-10-11/h2,5-6,9-10,12,14H,1,3-4,7-8H2
InChIKeyQYEBPJKIBRHNRZ-UHFFFAOYSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The IUPAC name of ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate (CID 85313123) is ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate.
What is the SMILES notation for ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The canonical SMILES for ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is C=COC(=O)N1C2CCC=C(c3ccc(F)nc3)C1CC2.
What is the InChIKey of ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
The InChIKey is QYEBPJKIBRHNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-21-16(20)19-12-4-3-5-13(14(19)8-7-12)11-6-9-15(17)18-10-11/h2,5-6,9-10,12,14H,1,3-4,7-8H2.
What are the key properties of ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate?
ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 2-(6-fluoro-3-pyridinyl)-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 85313123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).