4-nitro-1H-indazol-3-ol - ≥95% , CAS No.7384-16-9

CAS: 7384-16-9 Cat. No.: N1048989 Molecular Weight: 179.130 EC Number: 987-055-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)NN2
• IUPAC Name: 4-nitro-1,2-dihydroindazol-3-one
• InChIKey: JIYHKUVJNVDYQH-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O3/c11-7-6-4(8-9-7)2-1-3-5(6)10(12)13/h1-3H,(H2,8,9,11)
• Molecular Weight: 179.130

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: Nitroaromatic compounds Pyrazolones Benzenoids Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic salts
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzopyrazole - Indazole - Nitroaromatic compound - Pyrazolinone - Benzenoid - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Lactam - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Organic oxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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: 179.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 179.033 Da
• Monoisotopic Mass: 179.033 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 250.000
• 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