diethyl imidazole-1,2-dicarboxylate

C9H12N2O4 — CID 23185165

IUPACdiethyl imidazole-1,2-dicarboxylate
SMILESCCOC(=O)c1nccn1C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)7-10-5-6-11(7)9(13)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyMLCSDABMXOFCLD-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.06
Rot. Bonds3

About diethyl imidazole-1,2-dicarboxylate

diethyl imidazole-1,2-dicarboxylate (PubChem CID 23185165) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is diethyl imidazole-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl imidazole-1,2-dicarboxylate
PubChem CID23185165
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namediethyl imidazole-1,2-dicarboxylate
SMILESCCOC(=O)c1nccn1C(=O)OCC
InChIInChI=1S/C9H12N2O4/c1-3-14-8(12)7-10-5-6-11(7)9(13)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyMLCSDABMXOFCLD-UHFFFAOYSA-N
XLogP1.06
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl imidazole-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
ethyl 1-(methylsulfonylmethyl)imidazole-2-carboxylate
CID 151215685
ethyl 3-chloro-2-oxopyrazine-1-carboxylate
CID 66521756
ethyl 1-(1-amino-2,2,2-trifluoroethyl)imidazole-2-carboxylate
CID 177061168
ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazole-2-carboxylate
CID 178080165
ethyl 1-(azetidin-3-yl)imidazole-2-carboxylate
CID 150211347
ethyl 1-[[4-[(dimethylamino)methyl]phenyl]methyl]imidazole-2-carboxylate
CID 166619240
ethyl 1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]imidazole-2-carboxylate
CID 56866166
ethyl 2-(2-ethylimidazol-1-yl)-2-oxoacetate
CID 110461523
ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 14801951
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
CID 172815172

Frequently Asked Questions

What is the IUPAC name of diethyl imidazole-1,2-dicarboxylate?
The IUPAC name of diethyl imidazole-1,2-dicarboxylate (CID 23185165) is diethyl imidazole-1,2-dicarboxylate.
What is the SMILES notation for diethyl imidazole-1,2-dicarboxylate?
The canonical SMILES for diethyl imidazole-1,2-dicarboxylate is CCOC(=O)c1nccn1C(=O)OCC.
What is the InChIKey of diethyl imidazole-1,2-dicarboxylate?
The InChIKey is MLCSDABMXOFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-14-8(12)7-10-5-6-11(7)9(13)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl imidazole-1,2-dicarboxylate?
diethyl imidazole-1,2-dicarboxylate has a molecular weight of 212.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl imidazole-1,2-dicarboxylate is sourced from PubChem (CID 23185165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).