4-(6-Nitro-1,3-dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-benzoic acid - ≥95% , CAS No.202341-40-0

CAS: 202341-40-0 Cat. No.: N1038729 Molecular Weight: 362.300 EC Number: 174-445-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
• InChIKey: CKZZWONCAWOIKG-UHFFFAOYSA-N
• INCHI: 1S/C19H10N2O6/c22-17-13-3-1-2-12-15(21(26)27)9-8-14(16(12)13)18(23)20(17)11-6-4-10(5-7-11)19(24)25/h1-9H,(H,24,25)
• Molecular Weight: 362.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Isoquinolones and derivatives Benzoic acids Benzoyl derivatives Nitroaromatic compounds N-substituted carboxylic acid imides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-nitronaphthalene - Isoquinolone - Benzoic acid or derivatives - Benzoic acid - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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: 362.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 362.054 Da
• Monoisotopic Mass: 362.054 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 666.000
• 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