Pigment Orange 71 - Coloring strength: 100% , CAS No.84632-50-8

CAS: 84632-50-8 Cat. No.: P304757 Molecular Weight: 338.32 EC Number: 617-600-9

GRADE & PURITY Coloring strength: 100%

Synonyms

DTXSID901020020 | SCHEMBL815228 | 3-[4-(3-cyanophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzonitrile | Benzonitrile,3,3'-(2,3,5,6-tetrahydro-3,6-dioxopyrrolo[3,4-c]pyrrole-1,4-diyl)bis- | SCHEMBL21436615 | 3,3'-(3,6-Dioxo-2,3,5,6-tetrahydropyr

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

DTXSID901020020 | SCHEMBL815228 | 3-[4-(3-cyanophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3, 4-c]pyrrol-1-yl]benzonitrile | Benzonitrile, 3, 3'-(2, 3, 5, 6-tetrahydro-3, 6-dioxopyrrolo[3, 4-c]pyrrole-1, 4-diyl)bis- | SCHEMBL21436615 | 3, 3'-(3, 6-Dioxo-2, 3, 5, 6-tetrahydropyr

Specifications & Purity

Coloring strength: 100%

Storage

Room temperature, Desiccated

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=CC(=C4)C#N)C#N
• IUPAC Name: 3-[4-(3-cyanophenyl)-3-hydroxy-6-oxo-2H-pyrrolo[3,4-c]pyrrol-1-yl]benzonitrile
• InChIKey: WAEJKWBHPKBKKZ-UHFFFAOYSA-N
• INCHI: 1S/C20H10N4O2/c21-9-11-3-1-5-13(7-11)17-15-16(20(26)23-17)18(24-19(15)25)14-6-2-4-12(8-14)10-22/h1-8,23,26H
• Isomeric SMILES: C1=CC(=CC(=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=CC(=C4)C#N)C#N
• Molecular Weight: 338.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzonitriles Vinylogous amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Nitriles Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyrrole - Benzonitrile - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 338.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 338.08 Da
• Monoisotopic Mass: 338.08 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 714.000
• 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