CAS 886361-64-4|1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one|1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one|1-(3-Ethynylphenyl)-3,3-dimethyl-2-azetanone|3-(3,3-Dimethyl-2-oxoazetidin-1-yl)phenylac...

General Information

Structure

Molecular Formula

C₁₃H₁₃NO

Molecular Mass

199.24842

Exact Mass

199.09971404

Charge

InChI

InChI=1S/C13H13NO/c1-4-10-6-5-7-11(8-10)14-9-13(2,3)12(14)15/h1,5-8H,9H2,2-3H3

InChIKey

BJWAUDVSOZEORD-UHFFFAOYSA-N

Canonic Smiles

C#Cc1cccc(c1)N1CC(C1=O)(C)C

Isomeric Smiles

N1(C(=O)C(C1)(C)C)c1cc(C#C)ccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.2631998

LogD (pH = 7.4)

2.2631998

Log P

2.2631998

Molar Refractivity

56.425

Polarizability

22.580605

Polar Surface Area

20.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one

Synonyms

1-(3-Ethynylphenyl)-3,3-dimethyl-2-azetanone3,3-Dimethyl-1-(3-ethynylphenyl)azetan-2-one3-(3,3-Dimethyl-2-oxoazetidin-1-yl)phenylacetylene3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetane3,3-Dimethyl-1-(3-ethynylphenyl)azetidin-2-one3,3-Dimethyl-1-(3-ethynylphenyl)-2-oxoazetidine

IUPAC name

1-(3-ethynylphenyl)-3,3-dimethylazetidin-2-one

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number