4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole

C7H9Br2IN2 — CID 129310201

IUPAC4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole
SMILESCC(C)(CI)n1cnc(Br)c1Br
InChIInChI=1S/C7H9Br2IN2/c1-7(2,3-10)12-4-11-5(8)6(12)9/h4H,3H2,1-2H3
InChIKeyPKAAUZFEVRVMFE-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.58
Rot. Bonds2

About 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole

4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole (PubChem CID 129310201) has the molecular formula C7H9Br2IN2 and a molecular weight of 407.88 g/mol. Its IUPAC name is 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole.

Molecular Properties

Compound Name4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole
PubChem CID129310201
Molecular FormulaC7H9Br2IN2
Molecular Weight407.88 g/mol
Exact Mass405.82
IUPAC Name4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole
SMILESCC(C)(CI)n1cnc(Br)c1Br
InChIInChI=1S/C7H9Br2IN2/c1-7(2,3-10)12-4-11-5(8)6(12)9/h4H,3H2,1-2H3
InChIKeyPKAAUZFEVRVMFE-UHFFFAOYSA-N
XLogP3.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole?
The IUPAC name of 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole (CID 129310201) is 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole.
What is the SMILES notation for 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole?
The canonical SMILES for 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole is CC(C)(CI)n1cnc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole?
The InChIKey is PKAAUZFEVRVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Br2IN2/c1-7(2,3-10)12-4-11-5(8)6(12)9/h4H,3H2,1-2H3.
What are the key properties of 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole?
4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole has a molecular weight of 407.88 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-(1-iodo-2-methylpropan-2-yl)imidazole is sourced from PubChem (CID 129310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).