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N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide

PubChem CID
565773
Structure
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide_small.png
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide_3D_Structure.png
Molecular Formula
Synonyms
  • 63546-19-0
  • N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
  • N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)acetamide
  • SMR000146970
  • N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-acetamide
Molecular Weight
193.20 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
N1-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is a benzodioxine.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H11NO3/c1-7(12)11-8-2-3-9-10(6-8)14-5-4-13-9/h2-3,6H,4-5H2,1H3,(H,11,12)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WGRBXYNOOMXHSY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=O)NC1=CC2=C(C=C1)OCCO2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H11NO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

63546-19-0

2.3.2 ChEBI ID

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

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
193.20 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
193.07389321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
193.07389321 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
47.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
219
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2011.04.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
213706
Library
Main library
Total Peaks
101
m/z Top Peak
95
m/z 2nd Highest
193
m/z 3rd Highest
151
Thumbnail
Thumbnail
2 of 3
View All
NIST Number
269242
Library
Replicate library
Total Peaks
91
m/z Top Peak
95
m/z 2nd Highest
151
m/z 3rd Highest
193
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Thieme References

7.4 Chemical Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEBI Ontology

10.2 EPA DSSTox Classification

10.3 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
    N1-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:183426
  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. EPA DSSTox
    N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
    https://comptox.epa.gov/dashboard/DTXSID20340576
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  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
    6-Acetamido-1,4-benzodioxane
    http://www.nist.gov/srd/nist1a.cfm
  5. SpectraBase
    Acetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-
    https://spectrabase.com/spectrum/IIGjUb3TUxa
  6. Springer Nature
  7. 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/
  8. Wikidata
    N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
    https://www.wikidata.org/wiki/Q82110284
  9. PubChem
  10. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  11. PATENTSCOPE (WIPO)
CONTENTS