3-(2-Oxoazepan-1-yl)propanenitrile - ≥97% , CAS No.7336-15-4

CAS: 7336-15-4 Cat. No.: P725097 Molecular Weight: 166.22 EC Number: 615-970-6 PubChem CID: 10844793

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCC(=O)N(CC1)CCC#N
• IUPAC Name: 3-(2-oxoazepan-1-yl)propanenitrile
• InChIKey: BATPRUOCWWXKAF-UHFFFAOYSA-N
• INCHI: 1S/C9H14N2O/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-5,7-8H2
• Isomeric SMILES: C1CCC(=O)N(CC1)CCC#N
• PubChem CID: 10844793
• Molecular Weight: 166.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes Tertiary carboxylic acid amides Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carbonitrile - Azacycle - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• 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: 166.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 166.111 Da
• Monoisotopic Mass: 166.111 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 204.000
• 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