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2-(2,3-Dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acid , CAS No.294667-08-6
Basic Description
Synonyms
294667-08-6 | 2-(2,3-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid | 2-(2,3-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid | 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid | MFCD00404566 | 2-(2,3-Dimethyl-phenyl)-1,3-diox
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoindoles and derivatives
Subclass
Isoindolines
Intermediate Tree Nodes
Isoindolones
Direct Parent
Phthalimides
Alternative Parents
Isoindoles o-Xylenes N-substituted carboxylic acid imides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalimide - Isoindole - Xylene - O-xylene - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
INCHI
InChI=1S/C17H13NO4/c1-9-4-3-5-14(10(9)2)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h3-8H,1-2H3,(H,21,22)
InChIKey
OHGUIZGDCCILFX-UHFFFAOYSA-N
Smiles
CC1=C(C(=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)C
Isomeric SMILES
CC1=C(C(=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O)C
Molecular Weight
295.29
Reaxy-Rn
15723999
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15723999&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
295.290 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
295.084 Da
Monoisotopic Mass
295.084 Da
Topological Polar Surface Area
74.700 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
503.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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