4-Chloro-5-morpholino-2-nitroaniline , CAS No.87200-60-0

CAS: 87200-60-0 Cat. No.: C1002383 Molecular Weight: 257.68 PubChem CID: 3779330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C(=C2)N)[N+](=O)[O-])Cl
• IUPAC Name: 4-chloro-5-morpholin-4-yl-2-nitroaniline
• InChIKey: MIGKKDPFXLVZTK-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClN3O3/c11-7-5-10(14(15)16)8(12)6-9(7)13-1-3-17-4-2-13/h5-6H,1-4,12H2
• Isomeric SMILES: C1COCCN1C2=C(C=C(C(=C2)N)[N+](=O)[O-])Cl
• PubChem CID: 3779330
• Molecular Weight: 257.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic oxoazanium compounds Organochlorides Hydrocarbon derivatives Organic zwitterions Organic salts Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organic salt - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 257.670 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 257.057 Da
• Monoisotopic Mass: 257.057 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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