diethyl 2-imidazol-1-ylbutanedioate

C11H16N2O4 — CID 15643163

IUPACdiethyl 2-imidazol-1-ylbutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)n1ccnc1
InChIInChI=1S/C11H16N2O4/c1-3-16-10(14)7-9(11(15)17-4-2)13-6-5-12-8-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyKIWTYXNPDAOSOB-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.94
Rot. Bonds6

About diethyl 2-imidazol-1-ylbutanedioate

diethyl 2-imidazol-1-ylbutanedioate (PubChem CID 15643163) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is diethyl 2-imidazol-1-ylbutanedioate.

Molecular Properties

Compound Namediethyl 2-imidazol-1-ylbutanedioate
PubChem CID15643163
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namediethyl 2-imidazol-1-ylbutanedioate
SMILESCCOC(=O)CC(C(=O)OCC)n1ccnc1
InChIInChI=1S/C11H16N2O4/c1-3-16-10(14)7-9(11(15)17-4-2)13-6-5-12-8-13/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyKIWTYXNPDAOSOB-UHFFFAOYSA-N
XLogP0.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-imidazol-1-ylbutanedioate?
The IUPAC name of diethyl 2-imidazol-1-ylbutanedioate (CID 15643163) is diethyl 2-imidazol-1-ylbutanedioate.
What is the SMILES notation for diethyl 2-imidazol-1-ylbutanedioate?
The canonical SMILES for diethyl 2-imidazol-1-ylbutanedioate is CCOC(=O)CC(C(=O)OCC)n1ccnc1.
What is the InChIKey of diethyl 2-imidazol-1-ylbutanedioate?
The InChIKey is KIWTYXNPDAOSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-16-10(14)7-9(11(15)17-4-2)13-6-5-12-8-13/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of diethyl 2-imidazol-1-ylbutanedioate?
diethyl 2-imidazol-1-ylbutanedioate has a molecular weight of 240.26 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-imidazol-1-ylbutanedioate is sourced from PubChem (CID 15643163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).