methyl 3-amino-1-cyano-4-fluoro-1-phenyl-1H-indene-2-carboxylate , CAS No.339010-38-7

CAS: 339010-38-7 Cat. No.: M1037734 Peso molecular: 308.31 PubChem CID: 2775317

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C2=C(C1(C#N)C3=CC=CC=C3)C=CC=C2F)N
• IUPAC Name: methyl 3-amino-1-cyano-4-fluoro-1-phenylindene-2-carboxylate
• InChIKey: UBPUFJUMTJUBND-UHFFFAOYSA-N
• INCHI: 1S/C18H13FN2O2/c1-23-17(22)15-16(21)14-12(8-5-9-13(14)19)18(15,10-20)11-6-3-2-4-7-11/h2-9H,21H2,1H3
• Isómeros SMILES: COC(=O)C1=C(C2=C(C1(C#N)C3=CC=CC=C3)C=CC=C2F)N
• PubChem CID: 2775317
• Peso molecular: 308.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Benzene and substituted derivatives Aryl fluorides Vinylogous amides Methyl esters Enoate esters Amino acids and derivatives Nitriles Monocarboxylic acids and derivatives Enamines Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxygen compound - Primary aliphatic amine - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 308.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 308.096 Da
• Monoisotopic Mass: 308.096 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 573.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1