ETHYL ALPHA-CYANO-3-NITROCINNAMATE , CAS No.18925-00-3

CAS: 18925-00-3 Cat. No.: E168189 Summenformel: C₁₂H₁₀N₂O₄ Molekulargewicht: 246.224 EG-Nummer: 653-699-5

Synonyms

2-Propenoic acid, 2-cyano-3-(3-nitrophenyl)-, ethyl ester|ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate|MFCD00024568|CBMicro_009136|SCHEMBL11450434|DTXSID60327220|AKOS025243398|ETHYL ALPHA-CYANO-3-NITROCINNAMATE|SY021409|ethyl beta-(3-nitrophenyl)-alpha-cy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-Propenoic acid, 2-cyano-3-(3-nitrophenyl)-, ethyl ester | ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate | MFCD00024568 | CBMicro_009136 | SCHEMBL11450434 | DTXSID60327220 | AKOS025243398 | ETHYL ALPHA-CYANO-3-NITROCINNAMATE | SY021409 | ethyl beta-(3-nitrophenyl)-alpha-cy

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N

IUPAC Name

ethyl 2-cyano-3-(3-nitrophenyl)prop-2-enoate

InChIKey

BUEJQBJZGAURKT-UHFFFAOYSA-N

INCHI

1S/C12H10N2O4/c1-2-18-12(15)10(8-13)6-9-4-3-5-11(7-9)14(16)17/h3-7H,2H2,1H3

Isomere SMILES

CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C#N

Molekulargewicht

246.224

Reaxy-Rn

2132938

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2132938&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Fatty acid esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxoazanium - Nitrile - Carbonitrile - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 246.220 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 246.064 Da
• Monoisotopic Mass: 246.064 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 402.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1