diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate

C13H20N2O4 — CID 134862465

IUPACdiethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCn1ccnc1C)C(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-4-18-12(16)11(13(17)19-5-2)6-8-15-9-7-14-10(15)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyRQCHMBQORSFZQC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.32
Rot. Bonds7

About diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate

diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate (PubChem CID 134862465) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate
PubChem CID134862465
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namediethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate
SMILESCCOC(=O)C(CCn1ccnc1C)C(=O)OCC
InChIInChI=1S/C13H20N2O4/c1-4-18-12(16)11(13(17)19-5-2)6-8-15-9-7-14-10(15)3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyRQCHMBQORSFZQC-UHFFFAOYSA-N
XLogP1.32
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate (CID 134862465) is diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate is CCOC(=O)C(CCn1ccnc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate?
The InChIKey is RQCHMBQORSFZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-18-12(16)11(13(17)19-5-2)6-8-15-9-7-14-10(15)3/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate?
diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate has a molecular weight of 268.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2-methylimidazol-1-yl)ethyl]propanedioate is sourced from PubChem (CID 134862465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).