4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole

C11H17BrN2O — CID 130138805

IUPAC4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole
SMILESCC(C)c1nc(Br)cn1C1CCCCO1
InChIInChI=1S/C11H17BrN2O/c1-8(2)11-13-9(12)7-14(11)10-5-3-4-6-15-10/h7-8,10H,3-6H2,1-2H3
InChIKeyAAGMHBNNQMLPAP-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.47
Rot. Bonds2

About 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole

4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole (PubChem CID 130138805) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole.

Molecular Properties

Compound Name4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole
PubChem CID130138805
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole
SMILESCC(C)c1nc(Br)cn1C1CCCCO1
InChIInChI=1S/C11H17BrN2O/c1-8(2)11-13-9(12)7-14(11)10-5-3-4-6-15-10/h7-8,10H,3-6H2,1-2H3
InChIKeyAAGMHBNNQMLPAP-UHFFFAOYSA-N
XLogP3.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole?
The IUPAC name of 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole (CID 130138805) is 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole.
What is the SMILES notation for 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole?
The canonical SMILES for 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole is CC(C)c1nc(Br)cn1C1CCCCO1.
What is the InChIKey of 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole?
The InChIKey is AAGMHBNNQMLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-8(2)11-13-9(12)7-14(11)10-5-3-4-6-15-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole?
4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole has a molecular weight of 273.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(oxan-2-yl)-2-propan-2-ylimidazole is sourced from PubChem (CID 130138805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).