N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide , CAS No.313405-81-1

CAS: 313405-81-1 Cat. No.: N948925 Formula: C₁₄H₁₈N₂O₄ Molecular Weight: 278.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C2CCCCC2
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
• InChIKey: VUCOSAVLRFEKJW-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O4/c1-20-13-8-7-11(16(18)19)9-12(13)15-14(17)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,15,17)
• Molecular Weight: 278.300

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: Nitrophenyl ethers
• Alternative Parents: Anilides Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds N-arylamides Methoxybenzenes Alkyl aryl ethers Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Anilide - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic zwitterion - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 278.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 278.127 Da
• Monoisotopic Mass: 278.127 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 313405-81-1, the molecular formula is C14H18N2O4, and the molecular weight is 278.300 g/mol. InChIKey VUCOSAVLRFEKJW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.