5-(3-deuteriooxetan-3-yl)-1H-imidazole

C6H8N2O — CID 175941981

IUPAC5-(3-deuteriooxetan-3-yl)-1H-imidazole
SMILES[2H]C1(c2cnc[nH]2)COC1
InChIInChI=1S/C6H8N2O/c1-6(8-4-7-1)5-2-9-3-5/h1,4-5H,2-3H2,(H,7,8)/i5D
InChIKeyIVBKGWMSVKLBET-UICOGKGYSA-N
MW125.15 g/mol
LogP0.52
Rot. Bonds1

About 5-(3-deuteriooxetan-3-yl)-1H-imidazole

5-(3-deuteriooxetan-3-yl)-1H-imidazole (PubChem CID 175941981) has the molecular formula C6H8N2O and a molecular weight of 125.15 g/mol. Its IUPAC name is 5-(3-deuteriooxetan-3-yl)-1H-imidazole.

Molecular Properties

Compound Name5-(3-deuteriooxetan-3-yl)-1H-imidazole
PubChem CID175941981
Molecular FormulaC6H8N2O
Molecular Weight125.15 g/mol
Exact Mass125.07
IUPAC Name5-(3-deuteriooxetan-3-yl)-1H-imidazole
SMILES[2H]C1(c2cnc[nH]2)COC1
InChIInChI=1S/C6H8N2O/c1-6(8-4-7-1)5-2-9-3-5/h1,4-5H,2-3H2,(H,7,8)/i5D
InChIKeyIVBKGWMSVKLBET-UICOGKGYSA-N
XLogP0.52
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-deuteriooxetan-3-yl)-1H-imidazole?
The IUPAC name of 5-(3-deuteriooxetan-3-yl)-1H-imidazole (CID 175941981) is 5-(3-deuteriooxetan-3-yl)-1H-imidazole.
What is the SMILES notation for 5-(3-deuteriooxetan-3-yl)-1H-imidazole?
The canonical SMILES for 5-(3-deuteriooxetan-3-yl)-1H-imidazole is [2H]C1(c2cnc[nH]2)COC1.
What is the InChIKey of 5-(3-deuteriooxetan-3-yl)-1H-imidazole?
The InChIKey is IVBKGWMSVKLBET-UICOGKGYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-6(8-4-7-1)5-2-9-3-5/h1,4-5H,2-3H2,(H,7,8)/i5D.
What are the key properties of 5-(3-deuteriooxetan-3-yl)-1H-imidazole?
5-(3-deuteriooxetan-3-yl)-1H-imidazole has a molecular weight of 125.15 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-deuteriooxetan-3-yl)-1H-imidazole is sourced from PubChem (CID 175941981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).