2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde

C6H9NO2 — CID 22329245

IUPAC2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde
SMILESCC1ON(C)C=C1C=O
InChIInChI=1S/C6H9NO2/c1-5-6(4-8)3-7(2)9-5/h3-5H,1-2H3
InChIKeyNKSPQUCOMNDBRE-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.33
Rot. Bonds1

About 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde

2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde (PubChem CID 22329245) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde
PubChem CID22329245
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde
SMILESCC1ON(C)C=C1C=O
InChIInChI=1S/C6H9NO2/c1-5-6(4-8)3-7(2)9-5/h3-5H,1-2H3
InChIKeyNKSPQUCOMNDBRE-UHFFFAOYSA-N
XLogP0.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.33
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 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde (CID 22329245) is 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde is CC1ON(C)C=C1C=O.
What is the InChIKey of 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde?
The InChIKey is NKSPQUCOMNDBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5-6(4-8)3-7(2)9-5/h3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde?
2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde has a molecular weight of 127.14 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5H-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 22329245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).