2-chloro-N-(2-methoxy-4-nitrophenyl)propanamide , CAS No.743444-37-3

CAS: 743444-37-3 Cat. No.: C965883 EC Number: 965-519-5 PubChem CID: 3856913

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC)Cl
• IUPAC Name: 2-chloro-N-(2-methoxy-4-nitrophenyl)propanamide
• InChIKey: SYSSICKCUZXGKF-UHFFFAOYSA-N
• INCHI: 1S/C10H11ClN2O4/c1-6(11)10(14)12-8-4-3-7(13(15)16)5-9(8)17-2/h3-6H,1-2H3,(H,12,14)
• PubChem CID: 3856913

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: 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 Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic zwitterions Alkyl chlorides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Alkyl aryl ether - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Carbonyl group - Organonitrogen compound - Organochloride - Organooxygen compound - Organohalogen compound - Alkyl chloride - Alkyl halide - Organic zwitterion - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 258.660 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 258.041 Da
• Monoisotopic Mass: 258.041 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1