5-[(4-Nitrophenoxy)methyl]furan-2-carbohydrazide - ≥95% , CAS No.438219-77-3

CAS: 438219-77-3 Cat. No.: N1037698 Molecular Weight: 277.236 PubChem CID: 843248

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OCC2=CC=C(O2)C(=O)NN
• IUPAC Name: 5-[(4-nitrophenoxy)methyl]furan-2-carbohydrazide
• InChIKey: HWOJNBMXKAITPQ-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O5/c13-14-12(16)11-6-5-10(20-11)7-19-9-3-1-8(2-4-9)15(17)18/h1-6H,7,13H2,(H,14,16)
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OCC2=CC=C(O2)C(=O)NN
• PubChem CID: 843248
• Molecular Weight: 277.236

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: Phenoxy compounds Phenol ethers Nitroaromatic compounds Furoic acid and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Furoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Furan - Heteroaromatic compound - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic 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: 277.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 277.07 Da
• Monoisotopic Mass: 277.07 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• 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