N-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzamide , CAS No.120275-48-1

CAS: 120275-48-1 Cat. No.: N951641 PubChem CID: 4389088

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC=C2[N+](=O)[O-])OC
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]-2-nitrobenzamide
• InChIKey: RDEJEIGCUKHTTK-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O5/c1-22-14-8-7-11(9-15(14)23-2)10-17-16(19)12-5-3-4-6-13(12)18(20)21/h3-9H,10H2,1-2H3,(H,17,19)
• Isomeric SMILES: COC1=C(C=C(C=C1)CNC(=O)C2=CC=CC=C2[N+](=O)[O-])OC
• PubChem CID: 4389088

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Dimethoxybenzenes Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - O-dimethoxybenzene - Dimethoxybenzene - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Ether - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
• 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: 316.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 316.106 Da
• Monoisotopic Mass: 316.106 Da
• Topological Polar Surface Area: 93.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 412.000
• 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