ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

C11H13NO3 — CID 583904

IUPACethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyCQSDJVWXYNLPCA-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.04
Rot. Bonds2

About ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate

ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (PubChem CID 583904) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
PubChem CID583904
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Nameethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate
SMILESCCOC(=O)c1c2c(c[nH]c1=O)CCC2
InChIInChI=1S/C11H13NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyCQSDJVWXYNLPCA-UHFFFAOYSA-N
XLogP1.04
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate (CID 583904) is ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is CCOC(=O)c1c2c(c[nH]c1=O)CCC2.
What is the InChIKey of ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
The InChIKey is CQSDJVWXYNLPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-15-11(14)9-8-5-3-4-7(8)6-12-10(9)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate?
ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carboxylate is sourced from PubChem (CID 583904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).