diethyl 2-acetyliminopropanedioate

C9H13NO5 — CID 11287368

IUPACdiethyl 2-acetyliminopropanedioate
SMILESCCOC(=O)C(=NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H13NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h4-5H2,1-3H3
InChIKeyVVRHQNQHWYZYJN-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.10
Rot. Bonds4

About diethyl 2-acetyliminopropanedioate

diethyl 2-acetyliminopropanedioate (PubChem CID 11287368) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is diethyl 2-acetyliminopropanedioate.

Molecular Properties

Compound Namediethyl 2-acetyliminopropanedioate
PubChem CID11287368
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namediethyl 2-acetyliminopropanedioate
SMILESCCOC(=O)C(=NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H13NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h4-5H2,1-3H3
InChIKeyVVRHQNQHWYZYJN-UHFFFAOYSA-N
XLogP0.10
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.10
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-acetyliminopropanedioate?
The IUPAC name of diethyl 2-acetyliminopropanedioate (CID 11287368) is diethyl 2-acetyliminopropanedioate.
What is the SMILES notation for diethyl 2-acetyliminopropanedioate?
The canonical SMILES for diethyl 2-acetyliminopropanedioate is CCOC(=O)C(=NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyliminopropanedioate?
The InChIKey is VVRHQNQHWYZYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-acetyliminopropanedioate?
diethyl 2-acetyliminopropanedioate has a molecular weight of 215.20 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyliminopropanedioate is sourced from PubChem (CID 11287368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).