2-(4-Methylphenyl)isoindolin-1-one
PubChem CID
2836108
Structure
Molecular Formula
Synonyms
- 4778-84-1
- 2-(P-TOLYL)ISOINDOLIN-1-ONE
- 2-(4-methylphenyl)isoindolin-1-one
- 2-(4-methylphenyl)-3H-isoindol-1-one
- 2-(4-methylphenyl)-2,3-dihydro-1H-isoindol-1-one
Molecular Weight
223.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-07-28
- Modify:2025-01-25
Chemical Structure Depiction
2-(4-methylphenyl)-3H-isoindol-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H13NO/c1-11-6-8-13(9-7-11)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
WLFCMWZKAJJZMR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H13NO
Computed by PubChem 2.2 (PubChem release 2024.11.20)
4778-84-1
- 4778-84-1
- 2-(P-TOLYL)ISOINDOLIN-1-ONE
- 2-(4-methylphenyl)isoindolin-1-one
- 2-(4-methylphenyl)-3H-isoindol-1-one
- 2-(4-methylphenyl)-2,3-dihydro-1H-isoindol-1-one
- DTXSID50385470
- 2-(4-methylphenyl)-1-isoindolinone
- 2,3-DIHYDRO-2-(4-METHYLPHENYL)-1H-ISOINDOL-1-ONE
- 2-p-Tolyl-2,3-dihydro-isoindol-1-one
- Cambridge id 5235891
- CBDivE_012585
- MLS001209861
- CHEMBL42870
- SCHEMBL5579208
- 2-(4-Tolyl)-isoindolin-1-one
- DTXCID60336493
- HMS2820F05
- BBL018909
- MFCD00226305
- STL195598
- AKOS000523430
- CCG-274776
- SB65235
- UPCMLD0ENAT5765989:001
- SMR000514255
- VS-06822
- DB-148705
- CS-0317742
- EU-0001619
- AB00076172-01
- AE-848/32181006
- Z57061947
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
223.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
223.099714038 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
223.099714038 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
293
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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)
7.8 [ug/mL] (The mean of the results at pH 7.4)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=WLFCMWZKAJJZMR-UHFFFAOYSA-N
- Burnham Center for Chemical Genomics
- ChEMBLLICENSEAccess 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
- EPA DSSTox2-(4-methylphenyl)isoindolin-1-onehttps://comptox.epa.gov/dashboard/DTXSID50385470CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- Wikidata2-(4-methylphenyl)isoindolin-1-onehttps://www.wikidata.org/wiki/Q82178280
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403998979https://pubchem.ncbi.nlm.nih.gov/substance/403998979
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