3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde

C5H4BrNO2 — CID 83907270

IUPAC3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCc1onc(Br)c1C=O
InChIInChI=1S/C5H4BrNO2/c1-3-4(2-8)5(6)7-9-3/h2H,1H3
InChIKeyUIVAGRJEOXTGFR-UHFFFAOYSA-N
MW190.00 g/mol
LogP1.56
Rot. Bonds1

About 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde

3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde (PubChem CID 83907270) has the molecular formula C5H4BrNO2 and a molecular weight of 190.00 g/mol. Its IUPAC name is 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde
PubChem CID83907270
Molecular FormulaC5H4BrNO2
Molecular Weight190.00 g/mol
Exact Mass188.94
IUPAC Name3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCc1onc(Br)c1C=O
InChIInChI=1S/C5H4BrNO2/c1-3-4(2-8)5(6)7-9-3/h2H,1H3
InChIKeyUIVAGRJEOXTGFR-UHFFFAOYSA-N
XLogP1.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.00
LogP ≤ 51.56
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 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde (CID 83907270) is 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde is Cc1onc(Br)c1C=O.
What is the InChIKey of 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is UIVAGRJEOXTGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO2/c1-3-4(2-8)5(6)7-9-3/h2H,1H3.
What are the key properties of 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde?
3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 190.00 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83907270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).