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

C5H4BrNO2 — CID 82404291

IUPAC5-(bromomethyl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1CBr
InChIInChI=1S/C5H4BrNO2/c6-1-5-4(3-8)2-7-9-5/h2-3H,1H2
InChIKeyZVOXDPFNNVKXCJ-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.38
Rot. Bonds2

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

5-(bromomethyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 82404291) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(bromomethyl)-1,2-oxazole-4-carbaldehyde
PubChem CID82404291
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name5-(bromomethyl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1cnoc1CBr
InChIInChI=1S/C5H4BrNO2/c6-1-5-4(3-8)2-7-9-5/h2-3H,1H2
InChIKeyZVOXDPFNNVKXCJ-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde (CID 82404291) is 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde is O=Cc1cnoc1CBr.
What is the InChIKey of 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is ZVOXDPFNNVKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c6-1-5-4(3-8)2-7-9-5/h2-3H,1H2.
What are the key properties of 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde?
5-(bromomethyl)-1,2-oxazole-4-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 5-(bromomethyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 82404291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).