4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole

C9H12Br2N2O — CID 130138840

IUPAC4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole
SMILESCc1nc(Br)c(Br)n1C1CCCOC1
InChIInChI=1S/C9H12Br2N2O/c1-6-12-8(10)9(11)13(6)7-3-2-4-14-5-7/h7H,2-5H2,1H3
InChIKeyQABBTHSGCQUWBJ-UHFFFAOYSA-N
MW324.02 g/mol
LogP3.07
Rot. Bonds1

About 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole

4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole (PubChem CID 130138840) has the molecular formula C9H12Br2N2O and a molecular weight of 324.02 g/mol. Its IUPAC name is 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole.

Molecular Properties

Compound Name4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole
PubChem CID130138840
Molecular FormulaC9H12Br2N2O
Molecular Weight324.02 g/mol
Exact Mass321.93
IUPAC Name4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole
SMILESCc1nc(Br)c(Br)n1C1CCCOC1
InChIInChI=1S/C9H12Br2N2O/c1-6-12-8(10)9(11)13(6)7-3-2-4-14-5-7/h7H,2-5H2,1H3
InChIKeyQABBTHSGCQUWBJ-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole?
The IUPAC name of 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole (CID 130138840) is 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole.
What is the SMILES notation for 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole?
The canonical SMILES for 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole is Cc1nc(Br)c(Br)n1C1CCCOC1.
What is the InChIKey of 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole?
The InChIKey is QABBTHSGCQUWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Br2N2O/c1-6-12-8(10)9(11)13(6)7-3-2-4-14-5-7/h7H,2-5H2,1H3.
What are the key properties of 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole?
4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole has a molecular weight of 324.02 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-methyl-1-(oxan-3-yl)imidazole is sourced from PubChem (CID 130138840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).