6-Methyl-1-(3-nitroanilino)-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid , CAS No.477886-67-2

CAS: 477886-67-2 Cat. No.: M1224045 Molecular Weight: 289.25 PubChem CID: 1471556

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C(=CN1NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 6-methyl-1-(3-nitroanilino)-4-oxopyridine-3-carboxylic acid
• InChIKey: CAVKMZCYKVFBDF-UHFFFAOYSA-N
• INCHI: 1S/C13H11N3O5/c1-8-5-12(17)11(13(18)19)7-15(8)14-9-3-2-4-10(6-9)16(20)21/h2-7,14H,1H3,(H,18,19)
• Isomeric SMILES: CC1=CC(=O)C(=CN1NC2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
• PubChem CID: 1471556
• Molecular Weight: 289.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Methylpyridines Vinylogous amides Heteroaromatic compounds Cyclic ketones Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organic oxoazanium compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Nitrobenzene - Pyridine carboxylic acid - Nitroaromatic compound - Phenylhydrazine - Dihydropyridine - Methylpyridine - Monocyclic benzene moiety - Hydropyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - C-nitro compound - Organic nitro compound - Cyclic ketone - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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: 289.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 289.07 Da
• Monoisotopic Mass: 289.07 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 534.000
• 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