Quinolin-8-yl 2-methyl-3-nitrobenzoate , CAS No.313267-47-9

CAS: 313267-47-9 Cat. No.: Q994206 Molecular Weight: 308.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC2=CC=CC3=C2N=CC=C3
• IUPAC Name: quinolin-8-yl 2-methyl-3-nitrobenzoate
• InChIKey: CUSNXHYJUYQOIV-UHFFFAOYSA-N
• INCHI: 1S/C17H12N2O4/c1-11-13(7-3-8-14(11)19(21)22)17(20)23-15-9-2-5-12-6-4-10-18-16(12)15/h2-10H,1H3
• Molecular Weight: 308.290

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Quinolines and derivatives Benzoic acid esters Nitrobenzenes Nitrotoluenes Benzoyl derivatives Nitroaromatic compounds Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Quinoline - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzoyl - Toluene - Pyridine - Heteroaromatic compound - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 308.290 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 308.08 Da
• Monoisotopic Mass: 308.08 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 450.000
• 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