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Ethyl 2-((2-iodophenyl)amino)-2-oxoacetate

PubChem CID
577265
Structure
Ethyl 2-((2-iodophenyl)amino)-2-oxoacetate_small.png
Ethyl 2-((2-iodophenyl)amino)-2-oxoacetate_3D_Structure.png
Molecular Formula
Synonyms
  • 69066-03-1
  • Ethyl 2-[(2-iodophenyl)amino]-2-oxoacetate
  • Ethyl 2-((2-iodophenyl)amino)-2-oxoacetate
  • Glyoxylamide, ethoxy-N-(2'-iodophenyl)-
  • IKSRHBDTTFDHHE-UHFFFAOYSA-N
Molecular Weight
319.10 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ethyl 2-((2-iodophenyl)amino)-2-oxoacetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(2-iodoanilino)-2-oxoacetate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C10H10INO3/c1-2-15-10(14)9(13)12-8-6-4-3-5-7(8)11/h3-6H,2H2,1H3,(H,12,13)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

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

2.1.4 SMILES

CCOC(=O)C(=O)NC1=CC=CC=C1I
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C10H10INO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.10 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
2.2
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
318.97054 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
318.97054 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.4 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
245
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
164827
Library
Main library
Total Peaks
117
m/z Top Peak
119
m/z 2nd Highest
192
m/z 3rd Highest
319
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. 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 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Ethyl 2-[(2-iodophenyl)amino]-2-oxoacetate
    https://commonchemistry.cas.org/detail?cas_rn=69066-03-1
  2. EPA DSSTox
    Ethyl 2-[(2-iodophenyl)amino]-2-oxoacetate
    https://comptox.epa.gov/dashboard/DTXSID501268781
  3. 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
    Glyoxylamide, ethoxy-N-(2'-iodophenyl)-
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    GLYOXYLAMIDE, ETHOXY-N-(2'-IODOPHENYL)-
    https://spectrabase.com/spectrum/4fe4vPQNwtV
    2-(2-iodoanilino)-2-keto-acetic acid ethyl ester
    https://spectrabase.com/spectrum/9yyCjWibA
  5. 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/
  6. PubChem
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