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2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione

PubChem CID
572777
Structure
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione_small.png
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione_3D_Structure.png
Molecular Formula
Synonyms
  • 2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
  • 81304-93-0
  • 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione
  • Cambridge id 6976653
  • Oprea1_316352
Molecular Weight
255.31 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-02-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1CCC(=CC1)CCN2C(=O)C3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H17NO2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

81304-93-0

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji 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
255.31 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
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
255.125928785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
255.125928785 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
37.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
389
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)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
275707
Library
Main library
Total Peaks
133
m/z Top Peak
108
m/z 2nd Highest
160
m/z 3rd Highest
148
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Thieme References

7.3 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

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. 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
  2. EPA DSSTox
    2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    https://comptox.epa.gov/dashboard/DTXSID90341393
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    2-(2-Cyclohex-1-enyl-ethyl)-isoindole-1,3-dione
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    https://spectrabase.com/spectrum/2v8Yfj3Bp1r
    1H-isoindole-1,3(2H)-dione, 2-[2-(1-cyclohexen-1-yl)ethyl]-
    https://spectrabase.com/spectrum/B5g6FPuYbaw
  6. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  7. Wikidata
    2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
    https://www.wikidata.org/wiki/Q82111530
  8. PubChem
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS