3-[(7-Chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol , CAS No.372975-34-3

CAS: 372975-34-3 Cat. No.: C1006139 PubChem CID: 2772109

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(C2=NON=C2C(=C1NCCCO)[N+](=O)[O-])Cl
• IUPAC Name: 3-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]propan-1-ol
• InChIKey: MEDGYQJLQCPHTI-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClN4O4/c10-5-4-6(11-2-1-3-15)9(14(16)17)8-7(5)12-18-13-8/h4,11,15H,1-3H2
• Isómeros SMILES: C1=C(C2=NON=C2C(=C1NCCCO)[N+](=O)[O-])Cl
• PubChem CID: 2772109

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines Aryl chlorides Benzenoids 1,3-aminoalcohols Furazans Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Benzenoid - 1,3-aminoalcohol - Azole - Heteroaromatic compound - Furazan - Oxadiazole - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkanolamine - Azacycle - Organic oxoazanium - Organic zwitterion - Organochloride - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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

Propiedades químicas y físicas

• Peso molecular: 272.640 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 272.031 Da
• Monoisotopic Mass: 272.031 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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