diethyl 2-iminopropanedioate

C7H11NO4 — CID 14145874

IUPACdiethyl 2-iminopropanedioate
SMILES[H]N=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h8H,3-4H2,1-2H3
InChIKeyCGADJDRKEGMSMJ-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.13
Rot. Bonds4

About diethyl 2-iminopropanedioate

diethyl 2-iminopropanedioate (PubChem CID 14145874) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is diethyl 2-iminopropanedioate.

Molecular Properties

Compound Namediethyl 2-iminopropanedioate
PubChem CID14145874
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namediethyl 2-iminopropanedioate
SMILES[H]N=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h8H,3-4H2,1-2H3
InChIKeyCGADJDRKEGMSMJ-UHFFFAOYSA-N
XLogP0.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
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-iminopropanedioate?
The IUPAC name of diethyl 2-iminopropanedioate (CID 14145874) is diethyl 2-iminopropanedioate.
What is the SMILES notation for diethyl 2-iminopropanedioate?
The canonical SMILES for diethyl 2-iminopropanedioate is [H]N=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-iminopropanedioate?
The InChIKey is CGADJDRKEGMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-iminopropanedioate?
diethyl 2-iminopropanedioate has a molecular weight of 173.17 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iminopropanedioate is sourced from PubChem (CID 14145874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).