3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde

C7H8BrNO2 — CID 83910167

IUPAC3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde
SMILESCC(C)c1onc(Br)c1C=O
InChIInChI=1S/C7H8BrNO2/c1-4(2)6-5(3-10)7(8)9-11-6/h3-4H,1-2H3
InChIKeyATHWKTZHCWZAAX-UHFFFAOYSA-N
MW218.05 g/mol
LogP2.37
Rot. Bonds2

About 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde

3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde (PubChem CID 83910167) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde
PubChem CID83910167
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde
SMILESCC(C)c1onc(Br)c1C=O
InChIInChI=1S/C7H8BrNO2/c1-4(2)6-5(3-10)7(8)9-11-6/h3-4H,1-2H3
InChIKeyATHWKTZHCWZAAX-UHFFFAOYSA-N
XLogP2.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 52.37
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-propan-2-yl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde (CID 83910167) is 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde is CC(C)c1onc(Br)c1C=O.
What is the InChIKey of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde?
The InChIKey is ATHWKTZHCWZAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4(2)6-5(3-10)7(8)9-11-6/h3-4H,1-2H3.
What are the key properties of 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde?
3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde has a molecular weight of 218.05 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-propan-2-yl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83910167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).