diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate

C13H16N2O4 — CID 2313092

IUPACdiethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccnc1)C(=O)OCC
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
InChIKeyGFMRKZNYVTWEIY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.50
Rot. Bonds6

About diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate

diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate (PubChem CID 2313092) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
PubChem CID2313092
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namediethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccnc1)C(=O)OCC
InChIInChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3
InChIKeyGFMRKZNYVTWEIY-UHFFFAOYSA-N
XLogP1.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate (CID 2313092) is diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccnc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate?
The InChIKey is GFMRKZNYVTWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-18-12(16)11(13(17)19-4-2)9-15-10-6-5-7-14-8-10/h5-9,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate?
diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate has a molecular weight of 264.28 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(pyridin-3-ylamino)methylidene]propanedioate is sourced from PubChem (CID 2313092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).