GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OCC2=CC=C(O2)C(=O)NN)[N+](=O)[O-]
• IUPAC Name: 5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carbohydrazide
• InChIKey: BIJRFEXFCDQNRB-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O5/c1-8-2-4-11(10(6-8)16(18)19)20-7-9-3-5-12(21-9)13(17)15-14/h2-6H,7,14H2,1H3,(H,15,17)
• Isomeric SMILES: CC1=CC(=C(C=C1)OCC2=CC=C(O2)C(=O)NN)[N+](=O)[O-]
• PubChem CID: 726922
• Molecular Weight: 291.27

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: Nitrotoluenes Phenoxy compounds Phenol ethers Furoic acid and derivatives Nitroaromatic compounds Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organic zwitterions Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrotoluene - Furoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Toluene - Furan - Heteroaromatic compound - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - 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: 291.260 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 291.086 Da
• Monoisotopic Mass: 291.086 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 386.000
• 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