2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde

C9H6BrNO2S — CID 115083567

IUPAC2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde
SMILESO=CCc1coc(-c2ccc(Br)s2)n1
InChIInChI=1S/C9H6BrNO2S/c10-8-2-1-7(14-8)9-11-6(3-4-12)5-13-9/h1-2,4-5H,3H2
InChIKeyQXFMCIKYSTXEPV-UHFFFAOYSA-N
MW272.12 g/mol
LogP2.91
Rot. Bonds3

About 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde

2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde (PubChem CID 115083567) has the molecular formula C9H6BrNO2S and a molecular weight of 272.12 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde
PubChem CID115083567
Molecular FormulaC9H6BrNO2S
Molecular Weight272.12 g/mol
Exact Mass270.93
IUPAC Name2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde
SMILESO=CCc1coc(-c2ccc(Br)s2)n1
InChIInChI=1S/C9H6BrNO2S/c10-8-2-1-7(14-8)9-11-6(3-4-12)5-13-9/h1-2,4-5H,3H2
InChIKeyQXFMCIKYSTXEPV-UHFFFAOYSA-N
XLogP2.91
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde (CID 115083567) is 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde is O=CCc1coc(-c2ccc(Br)s2)n1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde?
The InChIKey is QXFMCIKYSTXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2S/c10-8-2-1-7(14-8)9-11-6(3-4-12)5-13-9/h1-2,4-5H,3H2.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde?
2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde has a molecular weight of 272.12 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)-1,3-oxazol-4-yl]acetaldehyde is sourced from PubChem (CID 115083567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).