2,3,4,5,6,7-hexahydro-1H-indole-2,4-dione , CAS No.58130-32-8

CAS: 58130-32-8 Cat. No.: H1002836 Molecular Weight: 151.17 EC Number: 806-888-3 PubChem CID: 11171078

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(CC(=O)N2)C(=O)C1
• IUPAC Name: 3,5,6,7-tetrahydro-1H-indole-2,4-dione
• InChIKey: DTJDGFSSQCEPSW-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c10-7-3-1-2-6-5(7)4-8(11)9-6/h1-4H2,(H,9,11)
• Isomeric SMILES: C1CC2=C(CC(=O)N2)C(=O)C1
• PubChem CID: 11171078
• Molecular Weight: 151.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Cyclohexenones Vinylogous amides Pyrrolines Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Cyclohexenone - Pyrroline - Vinylogous amide - Secondary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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: 151.160 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 265.000
• 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