1-bromoimidazole-2-carbaldehyde

C4H3BrN2O — CID 174800704

IUPAC1-bromoimidazole-2-carbaldehyde
SMILESO=Cc1nccn1Br
InChIInChI=1S/C4H3BrN2O/c5-7-2-1-6-4(7)3-8/h1-3H
InChIKeyXZPJWABAPOFVNB-UHFFFAOYSA-N
MW174.99 g/mol
LogP0.85
Rot. Bonds1

About 1-bromoimidazole-2-carbaldehyde

1-bromoimidazole-2-carbaldehyde (PubChem CID 174800704) has the molecular formula C4H3BrN2O and a molecular weight of 174.99 g/mol. Its IUPAC name is 1-bromoimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-bromoimidazole-2-carbaldehyde
PubChem CID174800704
Molecular FormulaC4H3BrN2O
Molecular Weight174.99 g/mol
Exact Mass173.94
IUPAC Name1-bromoimidazole-2-carbaldehyde
SMILESO=Cc1nccn1Br
InChIInChI=1S/C4H3BrN2O/c5-7-2-1-6-4(7)3-8/h1-3H
InChIKeyXZPJWABAPOFVNB-UHFFFAOYSA-N
XLogP0.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.99
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromoimidazole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromoimidazole-2-carbaldehyde?
The IUPAC name of 1-bromoimidazole-2-carbaldehyde (CID 174800704) is 1-bromoimidazole-2-carbaldehyde.
What is the SMILES notation for 1-bromoimidazole-2-carbaldehyde?
The canonical SMILES for 1-bromoimidazole-2-carbaldehyde is O=Cc1nccn1Br.
What is the InChIKey of 1-bromoimidazole-2-carbaldehyde?
The InChIKey is XZPJWABAPOFVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrN2O/c5-7-2-1-6-4(7)3-8/h1-3H.
What are the key properties of 1-bromoimidazole-2-carbaldehyde?
1-bromoimidazole-2-carbaldehyde has a molecular weight of 174.99 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoimidazole-2-carbaldehyde is sourced from PubChem (CID 174800704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).