ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

C11H10ClNO3 — CID 57325675

IUPACethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2nc(Cl)ccc2C1=O
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)7-5-8-6(10(7)14)3-4-9(12)13-8/h3-4,7H,2,5H2,1H3
InChIKeyIXNTUKGQTDODGC-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.65
Rot. Bonds2

About ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate

ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (PubChem CID 57325675) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
PubChem CID57325675
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Nameethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
SMILESCCOC(=O)C1Cc2nc(Cl)ccc2C1=O
InChIInChI=1S/C11H10ClNO3/c1-2-16-11(15)7-5-8-6(10(7)14)3-4-9(12)13-8/h3-4,7H,2,5H2,1H3
InChIKeyIXNTUKGQTDODGC-UHFFFAOYSA-N
XLogP1.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate (CID 57325675) is ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is CCOC(=O)C1Cc2nc(Cl)ccc2C1=O.
What is the InChIKey of ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
The InChIKey is IXNTUKGQTDODGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-16-11(15)7-5-8-6(10(7)14)3-4-9(12)13-8/h3-4,7H,2,5H2,1H3.
What are the key properties of ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate?
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 57325675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).