3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde

C6H6BrNO3 — CID 83910400

IUPAC3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde
SMILESCOCc1onc(Br)c1C=O
InChIInChI=1S/C6H6BrNO3/c1-10-3-5-4(2-9)6(7)8-11-5/h2H,3H2,1H3
InChIKeyLZBSYUWCVHHPOJ-UHFFFAOYSA-N
MW220.02 g/mol
LogP1.40
Rot. Bonds3

About 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde

3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde (PubChem CID 83910400) has the molecular formula C6H6BrNO3 and a molecular weight of 220.02 g/mol. Its IUPAC name is 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde
PubChem CID83910400
Molecular FormulaC6H6BrNO3
Molecular Weight220.02 g/mol
Exact Mass218.95
IUPAC Name3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde
SMILESCOCc1onc(Br)c1C=O
InChIInChI=1S/C6H6BrNO3/c1-10-3-5-4(2-9)6(7)8-11-5/h2H,3H2,1H3
InChIKeyLZBSYUWCVHHPOJ-UHFFFAOYSA-N
XLogP1.40
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.02
LogP ≤ 51.40
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 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde (CID 83910400) is 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde is COCc1onc(Br)c1C=O.
What is the InChIKey of 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is LZBSYUWCVHHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO3/c1-10-3-5-4(2-9)6(7)8-11-5/h2H,3H2,1H3.
What are the key properties of 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde?
3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 220.02 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methoxymethyl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 83910400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).