ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate

C11H8ClNO4 — CID 87891100

IUPACethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccnc(Cl)c2C1=O
InChIInChI=1S/C11H8ClNO4/c1-2-17-11(16)7-8(14)5-3-4-13-10(12)6(5)9(7)15/h3-4,7H,2H2,1H3
InChIKeyQDFXWHAGZAYRHL-UHFFFAOYSA-N
MW253.64 g/mol
LogP1.29
Rot. Bonds2

About ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate

ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate (PubChem CID 87891100) has the molecular formula C11H8ClNO4 and a molecular weight of 253.64 g/mol. Its IUPAC name is ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate
PubChem CID87891100
Molecular FormulaC11H8ClNO4
Molecular Weight253.64 g/mol
Exact Mass253.01
IUPAC Nameethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccnc(Cl)c2C1=O
InChIInChI=1S/C11H8ClNO4/c1-2-17-11(16)7-8(14)5-3-4-13-10(12)6(5)9(7)15/h3-4,7H,2H2,1H3
InChIKeyQDFXWHAGZAYRHL-UHFFFAOYSA-N
XLogP1.29
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate (CID 87891100) is ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate is CCOC(=O)C1C(=O)c2ccnc(Cl)c2C1=O.
What is the InChIKey of ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate?
The InChIKey is QDFXWHAGZAYRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO4/c1-2-17-11(16)7-8(14)5-3-4-13-10(12)6(5)9(7)15/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate?
ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate has a molecular weight of 253.64 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-chloro-5,7-dioxocyclopenta[c]pyridine-6-carboxylate is sourced from PubChem (CID 87891100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).