diethyl 2-phenyliminopropanedioate

C13H15NO4 — CID 12813542

IUPACdiethyl 2-phenyliminopropanedioate
SMILESCCOC(=O)C(=Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H15NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyPCYOWOYOAGQPOB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.89
Rot. Bonds5

About diethyl 2-phenyliminopropanedioate

diethyl 2-phenyliminopropanedioate (PubChem CID 12813542) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is diethyl 2-phenyliminopropanedioate.

Molecular Properties

Compound Namediethyl 2-phenyliminopropanedioate
PubChem CID12813542
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namediethyl 2-phenyliminopropanedioate
SMILESCCOC(=O)C(=Nc1ccccc1)C(=O)OCC
InChIInChI=1S/C13H15NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyPCYOWOYOAGQPOB-UHFFFAOYSA-N
XLogP1.89
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyliminopropanedioate?
The IUPAC name of diethyl 2-phenyliminopropanedioate (CID 12813542) is diethyl 2-phenyliminopropanedioate.
What is the SMILES notation for diethyl 2-phenyliminopropanedioate?
The canonical SMILES for diethyl 2-phenyliminopropanedioate is CCOC(=O)C(=Nc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-phenyliminopropanedioate?
The InChIKey is PCYOWOYOAGQPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-17-12(15)11(13(16)18-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethyl 2-phenyliminopropanedioate?
diethyl 2-phenyliminopropanedioate has a molecular weight of 249.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyliminopropanedioate is sourced from PubChem (CID 12813542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).