dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate

C13H13NO4 — CID 767858

IUPACdimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1cccnc1)C(=O)OC
InChIInChI=1S/C13H13NO4/c1-17-12(15)11(13(16)18-2)7-3-5-10-6-4-8-14-9-10/h3-9H,1-2H3/b5-3+
InChIKeyGDQSALGAENTLKG-HWKANZROSA-N
MW247.25 g/mol
LogP1.37
Rot. Bonds4

About dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate

dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate (PubChem CID 767858) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate
PubChem CID767858
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namedimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate
SMILESCOC(=O)C(=C/C=C/c1cccnc1)C(=O)OC
InChIInChI=1S/C13H13NO4/c1-17-12(15)11(13(16)18-2)7-3-5-10-6-4-8-14-9-10/h3-9H,1-2H3/b5-3+
InChIKeyGDQSALGAENTLKG-HWKANZROSA-N
XLogP1.37
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate (CID 767858) is dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate is COC(=O)C(=C/C=C/c1cccnc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate?
The InChIKey is GDQSALGAENTLKG-HWKANZROSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-12(15)11(13(16)18-2)7-3-5-10-6-4-8-14-9-10/h3-9H,1-2H3/b5-3+.
What are the key properties of dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate?
dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate has a molecular weight of 247.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-pyridin-3-ylprop-2-enylidene]propanedioate is sourced from PubChem (CID 767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).