2-bromo-3-methylimidazole-4-carbaldehyde

C5H5BrN2O — CID 12742277

IUPAC2-bromo-3-methylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Br
InChIInChI=1S/C5H5BrN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
InChIKeyLKCRFFLSIUUVIB-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.00
Rot. Bonds1

About 2-bromo-3-methylimidazole-4-carbaldehyde

2-bromo-3-methylimidazole-4-carbaldehyde (PubChem CID 12742277) has the molecular formula C5H5BrN2O and a molecular weight of 189.01 g/mol. Its IUPAC name is 2-bromo-3-methylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name2-bromo-3-methylimidazole-4-carbaldehyde
PubChem CID12742277
Molecular FormulaC5H5BrN2O
Molecular Weight189.01 g/mol
Exact Mass187.96
IUPAC Name2-bromo-3-methylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Br
InChIInChI=1S/C5H5BrN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3
InChIKeyLKCRFFLSIUUVIB-UHFFFAOYSA-N
XLogP1.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.00
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 2-bromo-3-methylimidazole-4-carbaldehyde?
The IUPAC name of 2-bromo-3-methylimidazole-4-carbaldehyde (CID 12742277) is 2-bromo-3-methylimidazole-4-carbaldehyde.
What is the SMILES notation for 2-bromo-3-methylimidazole-4-carbaldehyde?
The canonical SMILES for 2-bromo-3-methylimidazole-4-carbaldehyde is Cn1c(C=O)cnc1Br.
What is the InChIKey of 2-bromo-3-methylimidazole-4-carbaldehyde?
The InChIKey is LKCRFFLSIUUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O/c1-8-4(3-9)2-7-5(8)6/h2-3H,1H3.
What are the key properties of 2-bromo-3-methylimidazole-4-carbaldehyde?
2-bromo-3-methylimidazole-4-carbaldehyde has a molecular weight of 189.01 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylimidazole-4-carbaldehyde is sourced from PubChem (CID 12742277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).