5-Cyanooxindole - ≥98% , CAS No.61394-50-1

CAS: 61394-50-1 Cat. No.: C185571 Fórmula: C₉H₆N₂O Peso molecular: 158.2 Número EC: 810-851-7

GRADE & PURITY ≥98%

Synonyms

Z336286144 | 2-oxo-1,3-dihydroindole-5-carbonitrile | Q-102628 | A833201 | InChI=1/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12 | NZOSLRYUVHMXTQ-UHFFFAOYSA-N | AKOS000279461 | SCHEMBL261156 | 5-cyanooxindole, AldrichCPR | 2-OXO-2,3-DIHYDRO-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Z336286144 | 2-oxo-1,3-dihydroindole-5-carbonitrile | Q-102628 | A833201 | InChI=1/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12 | NZOSLRYUVHMXTQ-UHFFFAOYSA-N | AKOS000279461 | SCHEMBL261156 | 5-cyanooxindole, AldrichCPR | 2-OXO-2,3-DIHYDRO-1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488193474

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193474

Sonrisas canónicas

C1C2=C(C=CC(=C2)C#N)NC1=O

IUPAC Name

2-oxo-1,3-dihydroindole-5-carbonitrile

InChIKey

NZOSLRYUVHMXTQ-UHFFFAOYSA-N

INCHI

1S/C9H6N2O/c10-5-6-1-2-8-7(3-6)4-9(12)11-8/h1-3H,4H2,(H,11,12)

Isómeros SMILES

C1C2=C(C=CC(=C2)C#N)NC1=O

Peso molecular

158.2

Reaxy-Rn

389054

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=389054&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzenoids Secondary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Benzenoid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Azacycle - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 158.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 158.048 Da
• Monoisotopic Mass: 158.048 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 252.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 61394-50-1, the molecular formula is C9H6N2O, and the molecular weight is 158.2 g/mol. InChIKey NZOSLRYUVHMXTQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.