3-ethynylazetidin-2-one

C5H5NO — CID 22611874

IUPAC3-ethynylazetidin-2-one
SMILESC#CC1CNC1=O
InChIInChI=1S/C5H5NO/c1-2-4-3-6-5(4)7/h1,4H,3H2,(H,6,7)
InChIKeyGNYPBABFDPZIFZ-UHFFFAOYSA-N
MW95.10 g/mol
LogP-0.63
Rot. Bonds

About 3-ethynylazetidin-2-one

3-ethynylazetidin-2-one (PubChem CID 22611874) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 3-ethynylazetidin-2-one.

Molecular Properties

Compound Name3-ethynylazetidin-2-one
PubChem CID22611874
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name3-ethynylazetidin-2-one
SMILESC#CC1CNC1=O
InChIInChI=1S/C5H5NO/c1-2-4-3-6-5(4)7/h1,4H,3H2,(H,6,7)
InChIKeyGNYPBABFDPZIFZ-UHFFFAOYSA-N
XLogP-0.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
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 3-ethynylazetidin-2-one?
The IUPAC name of 3-ethynylazetidin-2-one (CID 22611874) is 3-ethynylazetidin-2-one.
What is the SMILES notation for 3-ethynylazetidin-2-one?
The canonical SMILES for 3-ethynylazetidin-2-one is C#CC1CNC1=O.
What is the InChIKey of 3-ethynylazetidin-2-one?
The InChIKey is GNYPBABFDPZIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-2-4-3-6-5(4)7/h1,4H,3H2,(H,6,7).
What are the key properties of 3-ethynylazetidin-2-one?
3-ethynylazetidin-2-one has a molecular weight of 95.10 g/mol, XLogP of -0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylazetidin-2-one is sourced from PubChem (CID 22611874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).