ethyl 1-nitro-4-oxo-4H-quinolizine-3-carboxylate - ≥95% , CAS No.1556-30-5

CAS: 1556-30-5 Cat. No.: E1059991 PubChem CID: 20634152

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C2C=CC=CN2C1=O)[N+](=O)[O-]
• IUPAC Name: ethyl 1-nitro-4-oxoquinolizine-3-carboxylate
• InChIKey: XUAURMWEQKYGBV-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O5/c1-2-19-12(16)8-7-10(14(17)18)9-5-3-4-6-13(9)11(8)15/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C2C=CC=CN2C1=O)[N+](=O)[O-]
• Alternate CAS: 1556-30-5
• PubChem CID: 20634152

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolizines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolizines
• Alternative Parents: Pyridinecarboxylic acids Nitroaromatic compounds Pyridinones Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinolizine - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Nitroaromatic compound - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - C-nitro compound - Lactam - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolizines. These are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen 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

Chemical and Physical Properties

• Molecular Weight: 262.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 262.059 Da
• Monoisotopic Mass: 262.059 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 577.000
• 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