4-(bromomethyl)-1,2-oxazole-5-carbaldehyde

C5H4BrNO2 — CID 82404294

IUPAC4-(bromomethyl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1oncc1CBr
InChIInChI=1S/C5H4BrNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2
InChIKeyQEIFUABKZNYOQC-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.38
Rot. Bonds2

About 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde

4-(bromomethyl)-1,2-oxazole-5-carbaldehyde (PubChem CID 82404294) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(bromomethyl)-1,2-oxazole-5-carbaldehyde
PubChem CID82404294
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name4-(bromomethyl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1oncc1CBr
InChIInChI=1S/C5H4BrNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2
InChIKeyQEIFUABKZNYOQC-UHFFFAOYSA-N
XLogP1.38
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

CID 15721166
CID 15721166
CID 28951022
CID 28951022
CID 82411011
CID 82411011
CID 141366959
CID 141366959
CID 84649144
CID 84649144
CID 66642772
CID 66642772
CID 142393524
CID 142393524
CID 82404291
CID 82404291
CID 82417745
CID 82417745
CID 101043567
CID 101043567
CID 105422526
CID 105422526

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde (CID 82404294) is 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde is O=Cc1oncc1CBr.
What is the InChIKey of 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde?
The InChIKey is QEIFUABKZNYOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c6-1-4-2-7-9-5(4)3-8/h2-3H,1H2.
What are the key properties of 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde?
4-(bromomethyl)-1,2-oxazole-5-carbaldehyde has a molecular weight of 190.00 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 82404294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).