Ethyl (2Z)-3-ethoxy-2-nitro-2-propenoate , CAS No.58651-55-1

CAS: 58651-55-1 Cat. No.: E1027495 분자식: C₇H₁₁NO₅ 분자량: 189.170 EC 번호: 184-368-9

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

CCO/C=C(/C(=O)OCC)\[N+](=O)[O-]

IUPAC Name

ethyl (Z)-3-ethoxy-2-nitroprop-2-enoate

InChIKey

NCRBAZRGVXAEOT-WAYWQWQTSA-N

INCHI

1S/C7H11NO5/c1-3-12-5-6(8(10)11)7(9)13-4-2/h5H,3-4H2,1-2H3/b6-5-

분자량

189.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Vinylogous esters Enoate esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic cation - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

화학 및 물리적 특성

• 분자량: 189.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 189.064 Da
• Monoisotopic Mass: 189.064 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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