3-methyl-1,2-oxazole-4-carbaldehyde

C5H5NO2 — CID 28951015

IUPAC3-methyl-1,2-oxazole-4-carbaldehyde
SMILESCc1nocc1C=O
InChIInChI=1S/C5H5NO2/c1-4-5(2-7)3-8-6-4/h2-3H,1H3
InChIKeyGIZWEMLWGDLZLZ-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.80
Rot. Bonds1

About 3-methyl-1,2-oxazole-4-carbaldehyde

3-methyl-1,2-oxazole-4-carbaldehyde (PubChem CID 28951015) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-4-carbaldehyde
PubChem CID28951015
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name3-methyl-1,2-oxazole-4-carbaldehyde
SMILESCc1nocc1C=O
InChIInChI=1S/C5H5NO2/c1-4-5(2-7)3-8-6-4/h2-3H,1H3
InChIKeyGIZWEMLWGDLZLZ-UHFFFAOYSA-N
XLogP0.80
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.80
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-methyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1,2-oxazole-4-carbaldehyde (CID 28951015) is 3-methyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1,2-oxazole-4-carbaldehyde is Cc1nocc1C=O.
What is the InChIKey of 3-methyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is GIZWEMLWGDLZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-4-5(2-7)3-8-6-4/h2-3H,1H3.
What are the key properties of 3-methyl-1,2-oxazole-4-carbaldehyde?
3-methyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 111.10 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 28951015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).