4-(2,4-Dinitronaphthalen-1-yl)morpholine , CAS No.113748-36-0

CAS: 113748-36-0 Cat. No.: D947277 Summenformel: C₁₄H₁₃N₃O₅ Molekulargewicht: 303.270

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

C1COCCN1C2=C(C=C(C3=CC=CC=C32)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

4-(2,4-dinitronaphthalen-1-yl)morpholine

InChIKey

XEBFGXIHNRNKKM-UHFFFAOYSA-N

INCHI

1S/C14H13N3O5/c18-16(19)12-9-13(17(20)21)14(15-5-7-22-8-6-15)11-4-2-1-3-10(11)12/h1-4,9H,5-8H2

Molekulargewicht

303.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Morpholines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-nitronaphthalene - 2-nitronaphthalene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Morpholine - Oxazinane - C-nitro compound - Tertiary amine - Organic nitro compound - Dialkyl ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Oxacycle - Ether - Organic oxoazanium - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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: 303.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 303.086 Da
• Monoisotopic Mass: 303.086 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 429.000
• 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