3-(2-oxoazetidin-1-yl)prop-2-ynal

C6H5NO2 — CID 88601856

IUPAC3-(2-oxoazetidin-1-yl)prop-2-ynal
SMILESO=CC#CN1CCC1=O
InChIInChI=1S/C6H5NO2/c8-5-1-3-7-4-2-6(7)9/h5H,2,4H2
InChIKeyWWVMIXLUVMZPBS-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.62
Rot. Bonds

About 3-(2-oxoazetidin-1-yl)prop-2-ynal

3-(2-oxoazetidin-1-yl)prop-2-ynal (PubChem CID 88601856) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-(2-oxoazetidin-1-yl)prop-2-ynal.

Molecular Properties

Compound Name3-(2-oxoazetidin-1-yl)prop-2-ynal
PubChem CID88601856
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name3-(2-oxoazetidin-1-yl)prop-2-ynal
SMILESO=CC#CN1CCC1=O
InChIInChI=1S/C6H5NO2/c8-5-1-3-7-4-2-6(7)9/h5H,2,4H2
InChIKeyWWVMIXLUVMZPBS-UHFFFAOYSA-N
XLogP-0.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxoazetidin-1-yl)prop-2-ynal?
The IUPAC name of 3-(2-oxoazetidin-1-yl)prop-2-ynal (CID 88601856) is 3-(2-oxoazetidin-1-yl)prop-2-ynal.
What is the SMILES notation for 3-(2-oxoazetidin-1-yl)prop-2-ynal?
The canonical SMILES for 3-(2-oxoazetidin-1-yl)prop-2-ynal is O=CC#CN1CCC1=O.
What is the InChIKey of 3-(2-oxoazetidin-1-yl)prop-2-ynal?
The InChIKey is WWVMIXLUVMZPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-1-3-7-4-2-6(7)9/h5H,2,4H2.
What are the key properties of 3-(2-oxoazetidin-1-yl)prop-2-ynal?
3-(2-oxoazetidin-1-yl)prop-2-ynal has a molecular weight of 123.11 g/mol, XLogP of -0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxoazetidin-1-yl)prop-2-ynal is sourced from PubChem (CID 88601856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).