Methyl 3-(4-nitrophenyl)prop-2-ynoate - ≥95% , CAS No.7515-15-3

CAS: 7515-15-3 Cat. No.: M1349392 Molecular Weight: 205.17 PubChem CID: 251019

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: COC(=O)C#CC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: methyl 3-(4-nitrophenyl)prop-2-ynoate
• InChIKey: XNRRUKAHRUCWGC-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6H,1H3
• Isomeric SMILES: COC(=O)C#CC1=CC=C(C=C1)[N+](=O)[O-]
• WGK Germany: 3
• PubChem CID: 251019
• Molecular Weight: 205.17

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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Fatty acid esters Ynoate esters Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Fatty acyl - Methyl ester - Ynoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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

Chemical and Physical Properties

• Molecular Weight: 205.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 205.038 Da
• Monoisotopic Mass: 205.038 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 311.000
• 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

References

1. Jiaheng Yu, Li Song, Guangyang Xu, Wei Li, Shiyi Liu, Han Xie, Jinping Tang, Jinyu Zhu, Xiao Xia Han.  (2025)  Monitoring of Propiolamide-Mediated Molecular Crosstalk between Ferroptosis and Apoptosis by Raman Spectroscopy.  ANALYTICAL CHEMISTRY,      [PMID:40026133] [10.1021/acs.analchem.4c06968]