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

C11H8F3NO3 — CID 176861236

IUPACmethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)6-4-7-5(9(6)16)2-3-8(15-7)11(12,13)14/h2-3,6H,4H2,1H3
InChIKeyHYVSHMKXYPGCCX-UHFFFAOYSA-N
MW259.18 g/mol
LogP1.63
Rot. Bonds1

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

methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (PubChem CID 176861236) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
PubChem CID176861236
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Namemethyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCOC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O
InChIInChI=1S/C11H8F3NO3/c1-18-10(17)6-4-7-5(9(6)16)2-3-8(15-7)11(12,13)14/h2-3,6H,4H2,1H3
InChIKeyHYVSHMKXYPGCCX-UHFFFAOYSA-N
XLogP1.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.63
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 methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (CID 176861236) is methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is COC(=O)C1Cc2nc(C(F)(F)F)ccc2C1=O.
What is the InChIKey of methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The InChIKey is HYVSHMKXYPGCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-18-10(17)6-4-7-5(9(6)16)2-3-8(15-7)11(12,13)14/h2-3,6H,4H2,1H3.
What are the key properties of methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate has a molecular weight of 259.18 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 176861236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).