dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate

C9H12N2O5 — CID 3006676

IUPACdimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1ncn(CCO)c1C(=O)OC
InChIInChI=1S/C9H12N2O5/c1-15-8(13)6-7(9(14)16-2)11(3-4-12)5-10-6/h5,12H,3-4H2,1-2H3
InChIKeySOJUZSDOYISGBH-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.55
Rot. Bonds4

About dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate

dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate (PubChem CID 3006676) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate
PubChem CID3006676
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Namedimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1ncn(CCO)c1C(=O)OC
InChIInChI=1S/C9H12N2O5/c1-15-8(13)6-7(9(14)16-2)11(3-4-12)5-10-6/h5,12H,3-4H2,1-2H3
InChIKeySOJUZSDOYISGBH-UHFFFAOYSA-N
XLogP-0.55
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate (CID 3006676) is dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate is COC(=O)c1ncn(CCO)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate?
The InChIKey is SOJUZSDOYISGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-15-8(13)6-7(9(14)16-2)11(3-4-12)5-10-6/h5,12H,3-4H2,1-2H3.
What are the key properties of dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate?
dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate has a molecular weight of 228.20 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-hydroxyethyl)imidazole-4,5-dicarboxylate is sourced from PubChem (CID 3006676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).