3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde

C8H10BrNO2 — CID 83911687

IUPAC3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde
SMILESCC(C)(C)c1onc(Br)c1C=O
InChIInChI=1S/C8H10BrNO2/c1-8(2,3)6-5(4-11)7(9)10-12-6/h4H,1-3H3
InChIKeyVQQQNFXXODVZEF-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.55
Rot. Bonds1

About 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde

3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde (PubChem CID 83911687) has the molecular formula C8H10BrNO2 and a molecular weight of 232.08 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde
PubChem CID83911687
Molecular FormulaC8H10BrNO2
Molecular Weight232.08 g/mol
Exact Mass230.99
IUPAC Name3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde
SMILESCC(C)(C)c1onc(Br)c1C=O
InChIInChI=1S/C8H10BrNO2/c1-8(2,3)6-5(4-11)7(9)10-12-6/h4H,1-3H3
InChIKeyVQQQNFXXODVZEF-UHFFFAOYSA-N
XLogP2.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.55
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-tert-butyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde (CID 83911687) is 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde is CC(C)(C)c1onc(Br)c1C=O.
What is the InChIKey of 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is VQQQNFXXODVZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2/c1-8(2,3)6-5(4-11)7(9)10-12-6/h4H,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde?
3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 232.08 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83911687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).