ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

C12H10F3NO3 — CID 176861859

IUPACethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)7-5-8-6(10(7)17)3-4-9(16-8)12(13,14)15/h3-4,7H,2,5H2,1H3
InChIKeyNRNSMBOKZRWICV-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.02
Rot. Bonds2

About ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (PubChem CID 176861859) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
PubChem CID176861859
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Nameethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C12H10F3NO3/c1-2-19-11(18)7-5-8-6(10(7)17)3-4-9(16-8)12(13,14)15/h3-4,7H,2,5H2,1H3
InChIKeyNRNSMBOKZRWICV-UHFFFAOYSA-N
XLogP2.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (CID 176861859) is ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is CCOC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The InChIKey is NRNSMBOKZRWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-2-19-11(18)7-5-8-6(10(7)17)3-4-9(16-8)12(13,14)15/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate has a molecular weight of 273.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 176861859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).