4-ethynyl-1-methylazetidin-2-one

C6H7NO — CID 59755737

IUPAC4-ethynyl-1-methylazetidin-2-one
SMILESC#CC1CC(=O)N1C
InChIInChI=1S/C6H7NO/c1-3-5-4-6(8)7(5)2/h1,5H,4H2,2H3
InChIKeyYFXUUVHZXCVCGO-UHFFFAOYSA-N
MW109.13 g/mol
LogP-0.15
Rot. Bonds

About 4-ethynyl-1-methylazetidin-2-one

4-ethynyl-1-methylazetidin-2-one (PubChem CID 59755737) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 4-ethynyl-1-methylazetidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-methylazetidin-2-one
PubChem CID59755737
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name4-ethynyl-1-methylazetidin-2-one
SMILESC#CC1CC(=O)N1C
InChIInChI=1S/C6H7NO/c1-3-5-4-6(8)7(5)2/h1,5H,4H2,2H3
InChIKeyYFXUUVHZXCVCGO-UHFFFAOYSA-N
XLogP-0.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-ethynyl-1-methylazetidin-2-one?
The IUPAC name of 4-ethynyl-1-methylazetidin-2-one (CID 59755737) is 4-ethynyl-1-methylazetidin-2-one.
What is the SMILES notation for 4-ethynyl-1-methylazetidin-2-one?
The canonical SMILES for 4-ethynyl-1-methylazetidin-2-one is C#CC1CC(=O)N1C.
What is the InChIKey of 4-ethynyl-1-methylazetidin-2-one?
The InChIKey is YFXUUVHZXCVCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-3-5-4-6(8)7(5)2/h1,5H,4H2,2H3.
What are the key properties of 4-ethynyl-1-methylazetidin-2-one?
4-ethynyl-1-methylazetidin-2-one has a molecular weight of 109.13 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-methylazetidin-2-one is sourced from PubChem (CID 59755737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).