1,3-Dihydro-7-nitro-2H-imidazo[4,5-c]pyridin-2-one - ≥95% , CAS No.61719-60-6

CAS: 61719-60-6 Cat. No.: D1334605 PubChem CID: 3495508

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C2C(=C(C=N1)[N+](=O)[O-])NC(=O)N2
• IUPAC Name: 7-nitro-1,3-dihydroimidazo[4,5-c]pyridin-2-one
• InChIKey: ITNADQHDSICALJ-UHFFFAOYSA-N
• INCHI: 1S/C6H4N4O3/c11-6-8-3-1-7-2-4(10(12)13)5(3)9-6/h1-2H,(H2,8,9,11)
• Isomeric SMILES: C1=C2C(=C(C=N1)[N+](=O)[O-])NC(=O)N2
• Alternate CAS: 61719-60-6
• PubChem CID: 3495508

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines
      • Subclass Imidazopyridinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Imidazopyridinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridinones
• Alternative Parents: Imidazo-[4,5-c]pyridines Nitroaromatic compounds Pyridinones Imidazoles Heteroaromatic compounds Ureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridinone - Imidazo-[4,5-c]pyridine - Nitroaromatic compound - Pyridinone - Pyridine - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Urea - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridinones. These are compounds containing an imidazopyridine moiety where the pyridine ring bears a ketone group.
• 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: 180.120 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.028 Da
• Monoisotopic Mass: 180.028 Da
• Topological Polar Surface Area: 99.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 251.000
• 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