N-1,3-benzodioxol-5-yl-2-(2-nitrophenoxy)acetamide , CAS No.827006-18-8

CAS: 827006-18-8 Cat. No.: N934538 Molecular Weight: 316.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)NC(=O)COC3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-(2-nitrophenoxy)acetamide
• InChIKey: KMOKBGBFMIXDLG-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O6/c18-15(8-21-12-4-2-1-3-11(12)17(19)20)16-10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,16,18)
• Molecular Weight: 316.260

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: Benzodioxoles Phenoxy compounds Phenol ethers Nitroaromatic compounds N-arylamides Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrophenyl ether - Benzodioxole - Phenoxy compound - Nitroaromatic compound - Phenol ether - N-arylamide - Alkyl aryl ether - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Acetal - Carboxylic acid derivative - Ether - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic 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: 316.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 316.07 Da
• Monoisotopic Mass: 316.07 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 440.000
• 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