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3-Oxoisoindoline-5-carbonitrile - 98%, high purity , CAS No.1261726-80-0

COA

Grade & Purity:

≥98%

Cas Number: 1261726-80-0
Molecular Weight: 158.16
PubChem CID: 19788109

In stock

Item Number

O190392

Grouped product items
SKU	Size	Availability	Price	Qty
O190392-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$209.90
O190392-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$500.90

Discover 3-Oxoisoindoline-5-carbonitrile by Aladdin Scientific in 98% for only $209.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	3-oxoisoindoline-5-carbonitrile \| 1261726-80-0 \| 3-oxo-2,3-dihydro-1H-isoindole-5-carbonitrile \| 3-oxo-1,2-dihydroisoindole-5-carbonitrile \| 1H-Isoindole-5-carbonitrile, 2,3-dihydro-3-oxo- \| MFCD12924851 \| SCHEMBL2041218 \| DTXSID40599923 \| OBXKDLJQBYJDHR-UHFFFAOYSA-N \| AKO
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isoindoles and derivatives
    - Subclass Isoindolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isoindoles and derivatives
Subclass	Isoindolines
Intermediate Tree Nodes	Not available
Direct Parent	Isoindolones
Alternative Parents	Isoindoles Benzenoids Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoindolone - Isoindole - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - 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
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. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-oxo-1,2-dihydroisoindole-5-carbonitrile
INCHI	InChI=1S/C9H6N2O/c10-4-6-1-2-7-5-11-9(12)8(7)3-6/h1-3H,5H2,(H,11,12)
InChIKey	OBXKDLJQBYJDHR-UHFFFAOYSA-N
Smiles	C1C2=C(C=C(C=C2)C#N)C(=O)N1
Isomeric SMILES	C1C2=C(C=C(C=C2)C#N)C(=O)N1
Molecular Weight	158.16
Reaxy-Rn	21137286
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21137286&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	158.160 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	158.048 Da
Monoisotopic Mass	158.048 Da
Topological Polar Surface Area	52.900 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	252.000
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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