2-cyano-N-(3-methoxyphenyl)acetamide - ≥95% , CAS No.91818-29-0

CAS: 91818-29-0 Cat. No.: C1069667 Molecular Weight: 190.2 EC Number: 853-903-4 PubChem CID: 846079

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)NC(=O)CC#N
• IUPAC Name: 2-cyano-N-(3-methoxyphenyl)acetamide
• InChIKey: HUCXLSDKVSJQEW-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2/c1-14-9-4-2-3-8(7-9)12-10(13)5-6-11/h2-4,7H,5H2,1H3,(H,12,13)
• Isomeric SMILES: COC1=CC=CC(=C1)NC(=O)CC#N
• PubChem CID: 846079
• Molecular Weight: 190.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Secondary carboxylic acid amide - Carboxamide group - Nitrile - Carbonitrile - Ether - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 190.200 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 62.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 244.000
• 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. Kunying Nie, Jiali Zhang, Haitao Xu, Keyun Ren, Chunlei Yu, Qi Zhang, Falan Li, Qingqing Yang.  (2024)  Reverse design of haptens based on antigen spatial conformation to prepare anti-capsaicinoids&gingerols antibodies for monitoring of gutter cooking oil.  Food Chemistry-X,      [PMID:38524780] [10.1016/j.fochx.2024.101273]