5-bromo-2-(oxan-4-yl)-1H-imidazole

C8H11BrN2O — CID 117259156

IUPAC5-bromo-2-(oxan-4-yl)-1H-imidazole
SMILESBrc1cnc(C2CCOCC2)[nH]1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-8(11-7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11)
InChIKeyXWEHOHBBHYNCSE-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.07
Rot. Bonds1

About 5-bromo-2-(oxan-4-yl)-1H-imidazole

5-bromo-2-(oxan-4-yl)-1H-imidazole (PubChem CID 117259156) has the molecular formula C8H11BrN2O and a molecular weight of 231.09 g/mol. Its IUPAC name is 5-bromo-2-(oxan-4-yl)-1H-imidazole.

Molecular Properties

Compound Name5-bromo-2-(oxan-4-yl)-1H-imidazole
PubChem CID117259156
Molecular FormulaC8H11BrN2O
Molecular Weight231.09 g/mol
Exact Mass230.01
IUPAC Name5-bromo-2-(oxan-4-yl)-1H-imidazole
SMILESBrc1cnc(C2CCOCC2)[nH]1
InChIInChI=1S/C8H11BrN2O/c9-7-5-10-8(11-7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11)
InChIKeyXWEHOHBBHYNCSE-UHFFFAOYSA-N
XLogP2.07
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-4-yl)-1H-imidazole?
The IUPAC name of 5-bromo-2-(oxan-4-yl)-1H-imidazole (CID 117259156) is 5-bromo-2-(oxan-4-yl)-1H-imidazole.
What is the SMILES notation for 5-bromo-2-(oxan-4-yl)-1H-imidazole?
The canonical SMILES for 5-bromo-2-(oxan-4-yl)-1H-imidazole is Brc1cnc(C2CCOCC2)[nH]1.
What is the InChIKey of 5-bromo-2-(oxan-4-yl)-1H-imidazole?
The InChIKey is XWEHOHBBHYNCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O/c9-7-5-10-8(11-7)6-1-3-12-4-2-6/h5-6H,1-4H2,(H,10,11).
What are the key properties of 5-bromo-2-(oxan-4-yl)-1H-imidazole?
5-bromo-2-(oxan-4-yl)-1H-imidazole has a molecular weight of 231.09 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-4-yl)-1H-imidazole is sourced from PubChem (CID 117259156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).