ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate

C13H12N2O3 — CID 135023900

IUPACethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C=O)/C=N\c1ccccn1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)7-6-11(10-16)9-15-12-5-3-4-8-14-12/h3-9H,2H2,1H3/b7-6+,15-9-
InChIKeyGWPWXYIPEVNVJA-MOKCJYBKSA-N
MW244.25 g/mol
LogP1.66
Rot. Bonds5

About ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate

ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate (PubChem CID 135023900) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate
PubChem CID135023900
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C(=C=O)/C=N\c1ccccn1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)7-6-11(10-16)9-15-12-5-3-4-8-14-12/h3-9H,2H2,1H3/b7-6+,15-9-
InChIKeyGWPWXYIPEVNVJA-MOKCJYBKSA-N
XLogP1.66
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 5357688
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CID 661113
Ethyl 2-aminopyridine-4-carboxylate
CID 7015521
2-Propenoic acid, 2-cyano-3-(3-pyridinyl)-, ethyl ester
CID 736273
Ethyl 2-cyano-3-(3-pyridinyl)acrylate
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Ethyl-3-pyridine acrylate
CID 5371888
Diethyl {[(3-methyl-2-pyridinyl)amino]methylene}malonate
CID 2267686
Diethyl (2-pyridylaminomethylene)malonate
CID 293092
Diethyl 2-{[(5-iodo-2-pyridinyl)amino]methylene}malonate
CID 4313692
(Z)-3-(((5-chloropyridin-2-yl)amino)methylene)-6-methyl-2H-pyran-2,4(3H)-dione
CID 135488657
methylethyl (2Z)-2-cyano-3-(3-pyridyl)prop-2-enoate
CID 5759319

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate (CID 135023900) is ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate is CCOC(=O)/C=C/C(=C=O)/C=N\c1ccccn1.
What is the InChIKey of ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate?
The InChIKey is GWPWXYIPEVNVJA-MOKCJYBKSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)7-6-11(10-16)9-15-12-5-3-4-8-14-12/h3-9H,2H2,1H3/b7-6+,15-9-.
What are the key properties of ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate?
ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate has a molecular weight of 244.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-oxo-4-[(Z)-pyridin-2-yliminomethyl]penta-2,4-dienoate is sourced from PubChem (CID 135023900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).