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1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid

PubChem CID
2764372
Structure
1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid_small.png
1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 101004-93-7
  • 3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
  • 3-Methyl-2-(1-oxoisoindolin-2-yl)butanoic acid
  • 3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
  • 3-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
Molecular Weight
233.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,3-Dihydro-alpha-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JULAETYRRYJIAR-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC(C)C(C(=O)O)N1CC2=CC=CC=C2C1=O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C13H15NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

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
233.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
233.10519334 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
233.10519334 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
57.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
1
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 2019.01.04)

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

NIST Number
318401
Library
Main library
Total Peaks
58
m/z Top Peak
188
m/z 2nd Highest
190
m/z 3rd Highest
233
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

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/
    1,3-Dihydro-α-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid
    https://commonchemistry.cas.org/detail?cas_rn=101004-93-7
  2. EPA DSSTox
    1,3-Dihydro-α-(1-methylethyl)-1-oxo-2H-isoindole-2-acetic acid
    https://comptox.epa.gov/dashboard/DTXSID501179655
  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
    3-Methyl-2-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyric acid
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    3-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
    https://spectrabase.com/spectrum/4e2dBSmzFBB
  5. PubChem
  6. PATENTSCOPE (WIPO)
CONTENTS