ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate

C14H15NO3 — CID 146276960

IUPACethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESC=CCC1(C(=O)OCC)Cc2ncccc2C1=O
InChIInChI=1S/C14H15NO3/c1-3-7-14(13(17)18-4-2)9-11-10(12(14)16)6-5-8-15-11/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyJXOOVMWUPSXSFQ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.95
Rot. Bonds4

About ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate

ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate (PubChem CID 146276960) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
PubChem CID146276960
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
SMILESC=CCC1(C(=O)OCC)Cc2ncccc2C1=O
InChIInChI=1S/C14H15NO3/c1-3-7-14(13(17)18-4-2)9-11-10(12(14)16)6-5-8-15-11/h3,5-6,8H,1,4,7,9H2,2H3
InChIKeyJXOOVMWUPSXSFQ-UHFFFAOYSA-N
XLogP1.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6713288
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ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
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ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate
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ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
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ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
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CID 101410049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate (CID 146276960) is ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate is C=CCC1(C(=O)OCC)Cc2ncccc2C1=O.
What is the InChIKey of ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate?
The InChIKey is JXOOVMWUPSXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-7-14(13(17)18-4-2)9-11-10(12(14)16)6-5-8-15-11/h3,5-6,8H,1,4,7,9H2,2H3.
What are the key properties of ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate?
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate is sourced from PubChem (CID 146276960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).