3-(Benzyloxy)-N-methoxy-N-methyl-4-nitrobenzamide , CAS No.1186405-08-2

CAS: 1186405-08-2 Cat. No.: B1336224 Peso molecular: 316.32 PubChem CID: 45588351

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN(C(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OCC2=CC=CC=C2)OC
• IUPAC Name: N-methoxy-N-methyl-4-nitro-3-phenylmethoxybenzamide
• InChIKey: JKNTVVNARGYEOW-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O5/c1-17(22-2)16(19)13-8-9-14(18(20)21)15(10-13)23-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• Isómeros SMILES: CN(C(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OCC2=CC=CC=C2)OC
• PubChem CID: 45588351
• Peso molecular: 316.32

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: Benzoic acids and derivatives Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzoyl derivatives Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Benzoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic salt - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic 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: 316.310 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 316.106 Da
• Monoisotopic Mass: 316.106 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 406.000
• 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