diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate

C12H20N2O5 — CID 10707323

IUPACdiethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NCCN1CCO
InChIInChI=1S/C12H20N2O5/c1-3-18-11(16)9(12(17)19-4-2)10-13-5-6-14(10)7-8-15/h13,15H,3-8H2,1-2H3
InChIKeyQPLUNPCIZLUNPN-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.78
Rot. Bonds6

About diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate

diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate (PubChem CID 10707323) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate
PubChem CID10707323
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namediethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C1NCCN1CCO
InChIInChI=1S/C12H20N2O5/c1-3-18-11(16)9(12(17)19-4-2)10-13-5-6-14(10)7-8-15/h13,15H,3-8H2,1-2H3
InChIKeyQPLUNPCIZLUNPN-UHFFFAOYSA-N
XLogP-0.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate?
The IUPAC name of diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate (CID 10707323) is diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C1NCCN1CCO.
What is the InChIKey of diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate?
The InChIKey is QPLUNPCIZLUNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-3-18-11(16)9(12(17)19-4-2)10-13-5-6-14(10)7-8-15/h13,15H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate?
diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate has a molecular weight of 272.30 g/mol, XLogP of -0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(2-hydroxyethyl)imidazolidin-2-ylidene]propanedioate is sourced from PubChem (CID 10707323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).