1,2-Cyclohexanedicarboximide - ≥98% , CAS No.7506-66-3

CAS: 7506-66-3 Cat. No.: C299265 Formula: C₈H₁₁NO₂ Molecular Weight: 153.18 EC Number: 231-360-9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504764425

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764425

Canonical Smiles

C1CCC2C(C1)C(=O)NC2=O

IUPAC Name

(3aS,7aR)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

InChIKey

WLDMPODMCFGWAA-OLQVQODUSA-N

INCHI

1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)/t5-,6+

Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C(=O)NC2=O

Molecular Weight

153.18

Reaxy-Rn

83210

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=83210&ln=

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 Pyrrolidine-2-ones N-unsubstituted carboxylic acid imides Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - Pyrrolidone - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrolidine - Lactam - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 153.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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