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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide

PubChem CID
223985
Structure
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide_small.png
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide_3D_Structure.png
Molecular Formula
Synonyms
  • 2017-94-9
  • 2-(1,3-dioxoisoindol-2-yl)-N-phenyl-acetamide
  • 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
  • 2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
  • 2-(1,3-dioxoisoindolin-2-yl)-N-phenylacetamide
Molecular Weight
280.28 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1,3-dioxoisoindol-2-yl)-N-phenylacetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H12N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-15(20)12-8-4-5-9-13(12)16(18)21/h1-9H,10H2,(H,17,19)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

FGGXHXRRJHMULM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)NC(=O)CN2C(=O)C3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H12N2O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2017-94-9

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 NSC Number

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
280.28 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
280.08479225 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
280.08479225 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
66.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
419
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Solubility

18.9 [ug/mL] (The mean of the results at pH 7.4)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
D8-337-107-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Source of Spectrum
APP-337-107-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 EPA DSSTox Classification

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. Burnham Center for Chemical Genomics
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
    https://comptox.epa.gov/dashboard/DTXSID40279298
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  5. SpectraBase
    2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
    https://spectrabase.com/spectrum/IvZvyu34yvl
    2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
    https://spectrabase.com/spectrum/BucHVQeTzgc
  6. Springer Nature
  7. Wikidata
    2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-phenylacetamide
    https://www.wikidata.org/wiki/Q82011789
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  10. PATENTSCOPE (WIPO)
CONTENTS