9L-517S , CAS No.130734-38-2

CAS: 130734-38-2 Cat. No.: L1032139 Molecular Weight: 290.27 PubChem CID: 2849490

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(CC(=O)N1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
• IUPAC Name: methyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
• InChIKey: RZCSIXRGZZQPRO-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O5/c1-8-13(14(18)21-2)11(7-12(17)15-8)9-4-3-5-10(6-9)16(19)20/h3-6,11H,7H2,1-2H3,(H,15,17)
• Isomeric SMILES: CC1=C(C(CC(=O)N1)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
• PubChem CID: 2849490
• Molecular Weight: 290.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Tetrahydropyridines Vinylogous amides Enoate esters Methyl esters Secondary carboxylic acid amides Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Tetrahydropyridine - Hydropyridine - Vinylogous amide - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxamide group - Carboxylic acid ester - Lactam - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 290.270 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 290.09 Da
• Monoisotopic Mass: 290.09 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 494.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1