F0146-0001 - ≥98% , CAS No.5361-98-8

CAS: 5361-98-8 Cat. No.: F1280054 Molecular Weight: 262.26

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: (E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
• InChIKey: CYJXCQQZOLGHKA-SNAWJCMRSA-N
• INCHI: 1S/C13H14N2O4/c16-13(14-6-8-19-9-7-14)5-4-11-2-1-3-12(10-11)15(17)18/h1-5,10H,6-9H2/b5-4+
• Molecular Weight: 262.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Morpholines Tertiary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Dialkyl ether - Ether - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic 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

Chemical and Physical Properties

• Molecular Weight: 262.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 262.095 Da
• Monoisotopic Mass: 262.095 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 358.000
• 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