3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde

C11H8BrNO2 — CID 132588612

IUPAC3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-c1nocc1C=O
InChIInChI=1S/C11H8BrNO2/c1-7-4-9(12)2-3-10(7)11-8(5-14)6-15-13-11/h2-6H,1H3
InChIKeyIHYGFOZXQDRQNG-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.23
Rot. Bonds2

About 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde

3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 132588612) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde
PubChem CID132588612
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Name3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde
SMILESCc1cc(Br)ccc1-c1nocc1C=O
InChIInChI=1S/C11H8BrNO2/c1-7-4-9(12)2-3-10(7)11-8(5-14)6-15-13-11/h2-6H,1H3
InChIKeyIHYGFOZXQDRQNG-UHFFFAOYSA-N
XLogP3.23
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.23
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-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde (CID 132588612) is 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde is Cc1cc(Br)ccc1-c1nocc1C=O.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is IHYGFOZXQDRQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7-4-9(12)2-3-10(7)11-8(5-14)6-15-13-11/h2-6H,1H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde?
3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 266.09 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 132588612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).