ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

C12H13NO3 — CID 5355500

IUPACethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C/c1ccccn1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)8-10-6-4-5-7-13-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyJCGPGDXPKWXSCR-DHZHZOJOSA-N
MW219.24 g/mol
LogP1.62
Rot. Bonds4

About ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (PubChem CID 5355500) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
PubChem CID5355500
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCCOC(=O)/C(=C/c1ccccn1)C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)8-10-6-4-5-7-13-10/h4-8H,3H2,1-2H3/b11-8+
InChIKeyJCGPGDXPKWXSCR-DHZHZOJOSA-N
XLogP1.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The IUPAC name of ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (CID 5355500) is ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.
What is the SMILES notation for ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The canonical SMILES for ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is CCOC(=O)/C(=C/c1ccccn1)C(C)=O.
What is the InChIKey of ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The InChIKey is JCGPGDXPKWXSCR-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(15)11(9(2)14)8-10-6-4-5-7-13-10/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate has a molecular weight of 219.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is sourced from PubChem (CID 5355500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).