ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate

C10H14N2O3 — CID 165447671

IUPACethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1cn(C)cn1
InChIInChI=1S/C10H14N2O3/c1-4-14-9(13)8-10(2,15-8)7-5-12(3)6-11-7/h5-6,8H,4H2,1-3H3
InChIKeyOVNKABWQMVQROL-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.60
Rot. Bonds3

About ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate

ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate (PubChem CID 165447671) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate
PubChem CID165447671
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(C)c1cn(C)cn1
InChIInChI=1S/C10H14N2O3/c1-4-14-9(13)8-10(2,15-8)7-5-12(3)6-11-7/h5-6,8H,4H2,1-3H3
InChIKeyOVNKABWQMVQROL-UHFFFAOYSA-N
XLogP0.60
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate 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 ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate (CID 165447671) is ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate is CCOC(=O)C1OC1(C)c1cn(C)cn1.
What is the InChIKey of ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate?
The InChIKey is OVNKABWQMVQROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-14-9(13)8-10(2,15-8)7-5-12(3)6-11-7/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate?
ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-(1-methylimidazol-4-yl)oxirane-2-carboxylate is sourced from PubChem (CID 165447671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).