4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one

C8H11NO2 — CID 88680578

IUPAC4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one
SMILESC#CC1NC(=O)C1C(C)CO
InChIInChI=1S/C8H11NO2/c1-3-6-7(5(2)4-10)8(11)9-6/h1,5-7,10H,4H2,2H3,(H,9,11)
InChIKeyJIMALRHRBROWAO-UHFFFAOYSA-N
MW153.18 g/mol
LogP-0.64
Rot. Bonds2

About 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one

4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one (PubChem CID 88680578) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one.

Molecular Properties

Compound Name4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one
PubChem CID88680578
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one
SMILESC#CC1NC(=O)C1C(C)CO
InChIInChI=1S/C8H11NO2/c1-3-6-7(5(2)4-10)8(11)9-6/h1,5-7,10H,4H2,2H3,(H,9,11)
InChIKeyJIMALRHRBROWAO-UHFFFAOYSA-N
XLogP-0.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
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 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one?
The IUPAC name of 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one (CID 88680578) is 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one.
What is the SMILES notation for 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one?
The canonical SMILES for 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one is C#CC1NC(=O)C1C(C)CO.
What is the InChIKey of 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one?
The InChIKey is JIMALRHRBROWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-6-7(5(2)4-10)8(11)9-6/h1,5-7,10H,4H2,2H3,(H,9,11).
What are the key properties of 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one?
4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one has a molecular weight of 153.18 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3-(1-hydroxypropan-2-yl)azetidin-2-one is sourced from PubChem (CID 88680578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).