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3,3-dimethyl-6-nitro-2,3-dihydro-1H-isoindol-1-one - 97%, high purity , CAS No.1214900-72-7
Basic Description
Synonyms
1214900-72-7 | 3,3-dimethyl-6-nitro-2,3-dihydro-1H-isoindol-1-one | 3,3-dimethyl-6-nitroisoindolin-1-one | 3,3-Dimethyl-6-nitro-2,3-dihydro-isoindol-1-one | 3,3-dimethyl-6-nitro-2H-isoindol-1-one | SCHEMBL2144836 | LQWDYKNVIZRQSN-UHFFFAOYSA-N | DTXSID701227604 | MFCD2839
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isoindoles and derivatives
Subclass
Isoindolines
Intermediate Tree Nodes
Not available
Direct Parent
Isoindolones
Alternative Parents
Isoindoles Nitroaromatic compounds Benzenoids Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isoindolone - Isoindole - Nitroaromatic compound - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Azacycle - Organic oxide - Organic zwitterion - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
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
3,3-dimethyl-6-nitro-2H-isoindol-1-one
INCHI
InChI=1S/C10H10N2O3/c1-10(2)8-4-3-6(12(14)15)5-7(8)9(13)11-10/h3-5H,1-2H3,(H,11,13)
InChIKey
LQWDYKNVIZRQSN-UHFFFAOYSA-N
Smiles
CC1(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1)C
Isomeric SMILES
CC1(C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1)C
Molecular Weight
206.201
Reaxy-Rn
20139793
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20139793&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.200 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
206.069 Da
Monoisotopic Mass
206.069 Da
Topological Polar Surface Area
74.900 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
308.000
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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