1-but-3-yn-2-ylazetidin-3-one

C7H9NO — CID 91622712

IUPAC1-but-3-yn-2-ylazetidin-3-one
SMILESC#CC(C)N1CC(=O)C1
InChIInChI=1S/C7H9NO/c1-3-6(2)8-4-7(9)5-8/h1,6H,4-5H2,2H3
InChIKeyOCGKWGKNIYWTGF-UHFFFAOYSA-N
MW123.15 g/mol
LogP-0.11
Rot. Bonds1

About 1-but-3-yn-2-ylazetidin-3-one

1-but-3-yn-2-ylazetidin-3-one (PubChem CID 91622712) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-but-3-yn-2-ylazetidin-3-one.

Molecular Properties

Compound Name1-but-3-yn-2-ylazetidin-3-one
PubChem CID91622712
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-but-3-yn-2-ylazetidin-3-one
SMILESC#CC(C)N1CC(=O)C1
InChIInChI=1S/C7H9NO/c1-3-6(2)8-4-7(9)5-8/h1,6H,4-5H2,2H3
InChIKeyOCGKWGKNIYWTGF-UHFFFAOYSA-N
XLogP-0.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 5-0.11
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 1-but-3-yn-2-ylazetidin-3-one?
The IUPAC name of 1-but-3-yn-2-ylazetidin-3-one (CID 91622712) is 1-but-3-yn-2-ylazetidin-3-one.
What is the SMILES notation for 1-but-3-yn-2-ylazetidin-3-one?
The canonical SMILES for 1-but-3-yn-2-ylazetidin-3-one is C#CC(C)N1CC(=O)C1.
What is the InChIKey of 1-but-3-yn-2-ylazetidin-3-one?
The InChIKey is OCGKWGKNIYWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-6(2)8-4-7(9)5-8/h1,6H,4-5H2,2H3.
What are the key properties of 1-but-3-yn-2-ylazetidin-3-one?
1-but-3-yn-2-ylazetidin-3-one has a molecular weight of 123.15 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-ylazetidin-3-one is sourced from PubChem (CID 91622712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).