3-(4-nitroanilino)-2-phenyl-1H-inden-1-one - ≥90% , CAS No.15255-46-6

CAS: 15255-46-6 Cat. No.: N1269877 PubChem CID: 3523976

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 3-(4-nitroanilino)-2-phenylinden-1-one
• InChIKey: NBOXVFAPQGNOHK-UHFFFAOYSA-N
• INCHI: 1S/C21H14N2O3/c24-21-18-9-5-4-8-17(18)20(19(21)14-6-2-1-3-7-14)22-15-10-12-16(13-11-15)23(25)26/h1-13,22H
• Isomeric SMILES: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)[N+](=O)[O-]
• PubChem CID: 3523976

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Aryl ketones Aniline and substituted anilines Vinylogous amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indene - Nitrobenzene - Nitroaromatic compound - Aryl ketone - Aniline or substituted anilines - Monocyclic benzene moiety - Vinylogous amide - Ketone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Enamine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic cation - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• 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: 342.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 342.1 Da
• Monoisotopic Mass: 342.1 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 581.000
• 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