N-(4-methoxy-2-nitrophenyl)adamantane-1-carboxamide , CAS No.300808-90-6

CAS: 300808-90-6 Cat. No.: N958273 Peso molecular: 330.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]
• IUPAC Name: N-(4-methoxy-2-nitrophenyl)adamantane-1-carboxamide
• InChIKey: JHYCOJZKXSCGHH-UHFFFAOYSA-N
• INCHI: 1S/C18H22N2O4/c1-24-14-2-3-15(16(7-14)20(22)23)19-17(21)18-8-11-4-12(9-18)6-13(5-11)10-18/h2-3,7,11-13H,4-6,8-10H2,1H3,(H,19,21)
• Peso molecular: 330.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds N-arylamides Methoxybenzenes Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Anilide - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic zwitterion - Organic nitrogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene 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

Propiedades químicas y físicas

• Peso molecular: 330.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 330.158 Da
• Monoisotopic Mass: 330.158 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 488.000
• 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