4,5-dibromo-1-methylimidazole-2-carbaldehyde

C5H4Br2N2O — CID 12742280

IUPAC4,5-dibromo-1-methylimidazole-2-carbaldehyde
SMILESCn1c(C=O)nc(Br)c1Br
InChIInChI=1S/C5H4Br2N2O/c1-9-3(2-10)8-4(6)5(9)7/h2H,1H3
InChIKeyJHXYRJRSLIYZAM-UHFFFAOYSA-N
MW267.91 g/mol
LogP1.76
Rot. Bonds1

About 4,5-dibromo-1-methylimidazole-2-carbaldehyde

4,5-dibromo-1-methylimidazole-2-carbaldehyde (PubChem CID 12742280) has the molecular formula C5H4Br2N2O and a molecular weight of 267.91 g/mol. Its IUPAC name is 4,5-dibromo-1-methylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name4,5-dibromo-1-methylimidazole-2-carbaldehyde
PubChem CID12742280
Molecular FormulaC5H4Br2N2O
Molecular Weight267.91 g/mol
Exact Mass265.87
IUPAC Name4,5-dibromo-1-methylimidazole-2-carbaldehyde
SMILESCn1c(C=O)nc(Br)c1Br
InChIInChI=1S/C5H4Br2N2O/c1-9-3(2-10)8-4(6)5(9)7/h2H,1H3
InChIKeyJHXYRJRSLIYZAM-UHFFFAOYSA-N
XLogP1.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.91
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1-methylimidazole-2-carbaldehyde?
The IUPAC name of 4,5-dibromo-1-methylimidazole-2-carbaldehyde (CID 12742280) is 4,5-dibromo-1-methylimidazole-2-carbaldehyde.
What is the SMILES notation for 4,5-dibromo-1-methylimidazole-2-carbaldehyde?
The canonical SMILES for 4,5-dibromo-1-methylimidazole-2-carbaldehyde is Cn1c(C=O)nc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1-methylimidazole-2-carbaldehyde?
The InChIKey is JHXYRJRSLIYZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Br2N2O/c1-9-3(2-10)8-4(6)5(9)7/h2H,1H3.
What are the key properties of 4,5-dibromo-1-methylimidazole-2-carbaldehyde?
4,5-dibromo-1-methylimidazole-2-carbaldehyde has a molecular weight of 267.91 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-methylimidazole-2-carbaldehyde is sourced from PubChem (CID 12742280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).