1-(oxiran-2-ylmethyl)imidazole

C6H8N2O — CID 15248980

IUPAC1-(oxiran-2-ylmethyl)imidazole
SMILESc1cn(CC2CO2)cn1
InChIInChI=1S/C6H8N2O/c1-2-8(5-7-1)3-6-4-9-6/h1-2,5-6H,3-4H2
InChIKeySDGVOWJFNFCUBQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.28
Rot. Bonds2

About 1-(oxiran-2-ylmethyl)imidazole

1-(oxiran-2-ylmethyl)imidazole (PubChem CID 15248980) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-(oxiran-2-ylmethyl)imidazole.

Molecular Properties

Compound Name1-(oxiran-2-ylmethyl)imidazole
PubChem CID15248980
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-(oxiran-2-ylmethyl)imidazole
SMILESc1cn(CC2CO2)cn1
InChIInChI=1S/C6H8N2O/c1-2-8(5-7-1)3-6-4-9-6/h1-2,5-6H,3-4H2
InChIKeySDGVOWJFNFCUBQ-UHFFFAOYSA-N
XLogP0.28
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(oxiran-2-ylmethyl)imidazole?
The IUPAC name of 1-(oxiran-2-ylmethyl)imidazole (CID 15248980) is 1-(oxiran-2-ylmethyl)imidazole.
What is the SMILES notation for 1-(oxiran-2-ylmethyl)imidazole?
The canonical SMILES for 1-(oxiran-2-ylmethyl)imidazole is c1cn(CC2CO2)cn1.
What is the InChIKey of 1-(oxiran-2-ylmethyl)imidazole?
The InChIKey is SDGVOWJFNFCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-8(5-7-1)3-6-4-9-6/h1-2,5-6H,3-4H2.
What are the key properties of 1-(oxiran-2-ylmethyl)imidazole?
1-(oxiran-2-ylmethyl)imidazole has a molecular weight of 124.14 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-ylmethyl)imidazole is sourced from PubChem (CID 15248980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).