1-(4-(Phenylamino)phenyl)-1H-pyrrole-2，5-dione , CAS No.32099-65-3

CAS: 32099-65-3 Cat. No.: P770699 Molecular Weight: 264.28

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=CC=C(C=C2)N3C(=O)C=CC3=O
• InChIKey: KPNYFXUDBVQRNK-UHFFFAOYSA-N
• INCHI: 1S/C16H12N2O2/c19-15-10-11-16(20)18(15)14-8-6-13(7-9-14)17-12-4-2-1-3-5-12/h1-11,17H
• Isomeric SMILES: C1=CC=C(C=C1)NC2=CC=C(C=C2)N3C(=O)C=CC3=O
• Molecular Weight: 264.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Aniline and substituted anilines Maleimides N-substituted carboxylic acid imides Pyrroles Dicarboximides Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrroline - Aniline or substituted anilines - Maleimide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Secondary amine - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline 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

• Flash Point(°C): 235.7 °C
• Boil Point(°C): 466°C at 760mmHg
• Melt Point(°C): 161-163°C
• Molecular Weight: 264.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 264.09 Da
• Monoisotopic Mass: 264.09 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 387.000
• 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