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Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester

PubChem CID
13063207
Structure
Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester_small.png
Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 87736-89-8
  • 4-[3-(Trifluoromethyl)diazirin-3-yl]benzoic Acid N-Hydroxysuccinimide Ester
  • 2,5-Dioxopyrrolidin-1-yl 4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzoate
  • (2,5-dioxopyrrolidin-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
  • Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester
Molecular Weight
327.21 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,5-dioxopyrrolidin-1-yl) 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-4H,5-6H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)C3(N=N3)C(F)(F)F
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H8F3N3O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.3.3 Nikkaji Number

2.3.4 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
327.21 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.9
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
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
327.04669023 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
327.04669023 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
88.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
560
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)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Thieme References

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 PFAS and Fluorinated Organic Compounds in PubChem

8.2 MolGenie Organic Chemistry Ontology

9 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/
    Benzoic acid, 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, 2,5-dioxo-1-pyrrolidinyl ester
    https://commonchemistry.cas.org/detail?cas_rn=87736-89-8
  2. EPA DSSTox
    1-({4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoyl}oxy)pyrrolidine-2,5-dione
    https://comptox.epa.gov/dashboard/DTXSID30516861
  3. Japan Chemical Substance Dictionary (Nikkaji)
  4. 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/
  5. Wikidata
    1-({4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]benzoyl}oxy)pyrrolidine-2,5-dione
    https://www.wikidata.org/wiki/Q82378495
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  8. PATENTSCOPE (WIPO)
CONTENTS