N-(4-formyl-2-nitrophenyl)acetamide - ≥95% , CAS No.51818-98-5

CAS: 51818-98-5 Cat. No.: N1058210 Molecular Weight: 208.18 EC Number: 806-792-1 PubChem CID: 291355

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
• IUPAC Name: N-(4-formyl-2-nitrophenyl)acetamide
• InChIKey: CNCOWQRMRJIFOH-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O4/c1-6(13)10-8-3-2-7(5-12)4-9(8)11(14)15/h2-5H,1H3,(H,10,13)
• Isomeric SMILES: CC(=O)NC1=C(C=C(C=C1)C=O)[N+](=O)[O-]
• PubChem CID: 291355
• Molecular Weight: 208.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Acetanilides N-acetylarylamines Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Acetamides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Acetanilide - Anilide - N-acetylarylamine - Benzoyl - N-arylamide - Benzaldehyde - Nitroaromatic compound - Aryl-aldehyde - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Aldehyde - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of 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

Chemical and Physical Properties

• Molecular Weight: 208.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.048 Da
• Monoisotopic Mass: 208.048 Da
• Topological Polar Surface Area: 92.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 274.000
• 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