5-but-3-yn-2-yl-1,3-oxazole

C7H7NO — CID 57081905

IUPAC5-but-3-yn-2-yl-1,3-oxazole
SMILESC#CC(C)c1cnco1
InChIInChI=1S/C7H7NO/c1-3-6(2)7-4-8-5-9-7/h1,4-6H,2H3
InChIKeyDYOFGSWXMSPCGU-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.41
Rot. Bonds1

About 5-but-3-yn-2-yl-1,3-oxazole

5-but-3-yn-2-yl-1,3-oxazole (PubChem CID 57081905) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 5-but-3-yn-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-but-3-yn-2-yl-1,3-oxazole
PubChem CID57081905
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name5-but-3-yn-2-yl-1,3-oxazole
SMILESC#CC(C)c1cnco1
InChIInChI=1S/C7H7NO/c1-3-6(2)7-4-8-5-9-7/h1,4-6H,2H3
InChIKeyDYOFGSWXMSPCGU-UHFFFAOYSA-N
XLogP1.41
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-yn-2-yl-1,3-oxazole?
The IUPAC name of 5-but-3-yn-2-yl-1,3-oxazole (CID 57081905) is 5-but-3-yn-2-yl-1,3-oxazole.
What is the SMILES notation for 5-but-3-yn-2-yl-1,3-oxazole?
The canonical SMILES for 5-but-3-yn-2-yl-1,3-oxazole is C#CC(C)c1cnco1.
What is the InChIKey of 5-but-3-yn-2-yl-1,3-oxazole?
The InChIKey is DYOFGSWXMSPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c1-3-6(2)7-4-8-5-9-7/h1,4-6H,2H3.
What are the key properties of 5-but-3-yn-2-yl-1,3-oxazole?
5-but-3-yn-2-yl-1,3-oxazole has a molecular weight of 121.14 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-yn-2-yl-1,3-oxazole is sourced from PubChem (CID 57081905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).