3-(4-Methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one , CAS No.887220-99-7

CAS: 887220-99-7 Cat. No.: M1018954 Molecular Weight: 243.31 PubChem CID: 7470561

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NC3(CCNCC3)NC2=O
• IUPAC Name: 3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
• InChIKey: YRANTLUSYKUPHY-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O/c1-10-2-4-11(5-3-10)12-13(18)17-14(16-12)6-8-15-9-7-14/h2-5,15H,6-9H2,1H3,(H,17,18)
• Isomeric SMILES: CC1=CC=C(C=C1)C2=NC3(CCNCC3)NC2=O
• PubChem CID: 7470561
• Molecular Weight: 243.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Toluenes Piperidines Imidazolinones Secondary carboxylic acid amides Lactams Ketimines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Toluene - Monocyclic benzene moiety - Imidazolinone - Benzenoid - Piperidine - 3-imidazoline - Amino acid or derivatives - Carboxamide group - Ketimine - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Imine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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: 243.300 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 243.137 Da
• Monoisotopic Mass: 243.137 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 363.000
• 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