oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate

C10H14N2O3 — CID 88869425

IUPACoxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate
SMILESCc1nc(C)n(C(=O)OCC2CO2)c1C
InChIInChI=1S/C10H14N2O3/c1-6-7(2)12(8(3)11-6)10(13)15-5-9-4-14-9/h9H,4-5H2,1-3H3
InChIKeyYAFHVRPWQUDBSC-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.19
Rot. Bonds2

About oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate

oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate (PubChem CID 88869425) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate
PubChem CID88869425
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameoxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate
SMILESCc1nc(C)n(C(=O)OCC2CO2)c1C
InChIInChI=1S/C10H14N2O3/c1-6-7(2)12(8(3)11-6)10(13)15-5-9-4-14-9/h9H,4-5H2,1-3H3
InChIKeyYAFHVRPWQUDBSC-UHFFFAOYSA-N
XLogP1.19
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate?
The IUPAC name of oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate (CID 88869425) is oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate is Cc1nc(C)n(C(=O)OCC2CO2)c1C.
What is the InChIKey of oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate?
The InChIKey is YAFHVRPWQUDBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6-7(2)12(8(3)11-6)10(13)15-5-9-4-14-9/h9H,4-5H2,1-3H3.
What are the key properties of oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate?
oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2,4,5-trimethylimidazole-1-carboxylate is sourced from PubChem (CID 88869425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).