(E)-3-(5-Nitrofuran-2-yl)acrylaldehyde - ≥98% , CAS No.52661-56-0

CAS: 52661-56-0 Cat. No.: E193758 Formula: C₇H₅NO₄ Molecular Weight: 167.12 EC Number: 258-078-9

GRADE & PURITY ≥98%

Synonyms

5-Nitrofuran-2-acrylaldehyde | AKOS005131446 | D70748 | 2-Propenal, 3-(5-nitro-2-furanyl)- | 3-(5-Nitro-2-furyl)acrolein | (E)-3-(5-nitro-2-furyl)prop-2-enal | (E)-3-(5-nitro-furan-2-yl)-acrylaldehyde | (E)-3-(5-Nitrofuran-2-yl)acrylaldehyde | AMY7195 | 5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Nitrofuran-2-acrylaldehyde | AKOS005131446 | D70748 | 2-Propenal, 3-(5-nitro-2-furanyl)- | 3-(5-Nitro-2-furyl)acrolein | (E)-3-(5-nitro-2-furyl)prop-2-enal | (E)-3-(5-nitro-furan-2-yl)-acrylaldehyde | (E)-3-(5-Nitrofuran-2-yl)acrylaldehyde | AMY7195 | 5

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)[N+](=O)[O-])C=CC=O
• IUPAC Name: (E)-3-(5-nitrofuran-2-yl)prop-2-enal
• InChIKey: DXWCZMGIIFEEPU-OWOJBTEDSA-N
• INCHI: 1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H/b2-1+
• Isomeric SMILES: C1=C(OC(=C1)[N+](=O)[O-])/C=C/C=O
• Molecular Weight: 167.12
• Reaxy-Rn: 130703
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=130703&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Heteroaromatic compounds Enals Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Alpha,beta-unsaturated aldehyde - Enal - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 167.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1