N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide , CAS No.19007-49-9

CAS: 19007-49-9 Cat. No.: N1029323 Número EC: 148-545-4 PubChem CID: 694757

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2[N+](=O)[O-])OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-nitrobenzamide
• InChIKey: YWFDPMZSVPNYHJ-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O5/c1-23-15-8-7-12(11-16(15)24-2)9-10-18-17(20)13-5-3-4-6-14(13)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
• Isómeros SMILES: COC1=C(C=C(C=C1)CCNC(=O)C2=CC=CC=C2[N+](=O)[O-])OC
• PubChem CID: 694757

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Nitrobenzenes Benzamides Phenoxy compounds Nitroaromatic compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Phenol ether - Alkyl aryl ether - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 330.330 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 330.122 Da
• Monoisotopic Mass: 330.122 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 426.000
• 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