3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole

C12H14Br2N2 — CID 70429090

IUPAC3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole
SMILESCC1=C(Br)N(Cc2ccccc2)C(C)(Br)N1
InChIInChI=1S/C12H14Br2N2/c1-9-11(13)16(12(2,14)15-9)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3
InChIKeyKJXYFJHGOTYKOI-UHFFFAOYSA-N
MW346.07 g/mol
LogP3.74
Rot. Bonds2

About 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole

3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole (PubChem CID 70429090) has the molecular formula C12H14Br2N2 and a molecular weight of 346.07 g/mol. Its IUPAC name is 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole.

Molecular Properties

Compound Name3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole
PubChem CID70429090
Molecular FormulaC12H14Br2N2
Molecular Weight346.07 g/mol
Exact Mass343.95
IUPAC Name3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole
SMILESCC1=C(Br)N(Cc2ccccc2)C(C)(Br)N1
InChIInChI=1S/C12H14Br2N2/c1-9-11(13)16(12(2,14)15-9)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3
InChIKeyKJXYFJHGOTYKOI-UHFFFAOYSA-N
XLogP3.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole?
The IUPAC name of 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole (CID 70429090) is 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole.
What is the SMILES notation for 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole?
The canonical SMILES for 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole is CC1=C(Br)N(Cc2ccccc2)C(C)(Br)N1.
What is the InChIKey of 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole?
The InChIKey is KJXYFJHGOTYKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2/c1-9-11(13)16(12(2,14)15-9)8-10-6-4-3-5-7-10/h3-7,15H,8H2,1-2H3.
What are the key properties of 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole?
3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole has a molecular weight of 346.07 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4-dibromo-2,5-dimethyl-1H-imidazole is sourced from PubChem (CID 70429090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).