ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate

C13H15NO3 — CID 101268989

IUPACethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)C(=O)C(C)(C)C2
InChIInChI=1S/C13H15NO3/c1-4-17-12(16)10-5-8-6-13(2,3)11(15)9(8)7-14-10/h5,7H,4,6H2,1-3H3
InChIKeyPNVKMGCWOAAGPG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.02
Rot. Bonds2

About ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate

ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 101268989) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID101268989
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)C(=O)C(C)(C)C2
InChIInChI=1S/C13H15NO3/c1-4-17-12(16)10-5-8-6-13(2,3)11(15)9(8)7-14-10/h5,7H,4,6H2,1-3H3
InChIKeyPNVKMGCWOAAGPG-UHFFFAOYSA-N
XLogP2.02
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate (CID 101268989) is ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate is CCOC(=O)c1cc2c(cn1)C(=O)C(C)(C)C2.
What is the InChIKey of ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is PNVKMGCWOAAGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-12(16)10-5-8-6-13(2,3)11(15)9(8)7-14-10/h5,7H,4,6H2,1-3H3.
What are the key properties of ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate?
ethyl 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 233.27 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 6,6-dimethyl-7-oxo-5H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 101268989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).