methyl 4-nitro-1H-indole-6-carboxylate - ≥97% , CAS No.1000343-62-3

CAS: 1000343-62-3 Cat. No.: M635401 Peso molecular: 220.18 PubChem CID: 24729522

GRADE & PURITY ≥97%

Synonyms

methyl 4-nitro-1H-indole-6-carboxylate | 1h-indole-6-carboxylic acid,4-nitro-,methyl ester | SY272803 | 4-Nitro-6-indolecarboxylic acid methyl ester | AMY9691 | BS-50471 | 1000343-62-3 | FT-0711120 | A900205 | DTXSID20646843 | 1H-Indole-6-carboxylic acid,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

methyl 4-nitro-1H-indole-6-carboxylate | 1h-indole-6-carboxylic acid, 4-nitro-, methyl ester | SY272803 | 4-Nitro-6-indolecarboxylic acid methyl ester | AMY9691 | BS-50471 | 1000343-62-3 | FT-0711120 | A900205 | DTXSID20646843 | 1H-Indole-6-carboxylic acid,

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=C(C=CN2)C(=C1)[N+](=O)[O-]
• IUPAC Name: methyl 4-nitro-1H-indole-6-carboxylate
• InChIKey: IFOFOPSZBXKRAG-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O4/c1-16-10(13)6-4-8-7(2-3-11-8)9(5-6)12(14)15/h2-5,11H,1H3
• Isómeros SMILES: COC(=O)C1=CC2=C(C=CN2)C(=C1)[N+](=O)[O-]
• CAS alternativo: 1000343-62-3
• PubChem CID: 24729522
• Peso molecular: 220.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Nitrobenzoic acids and derivatives Indoles Nitroaromatic compounds Pyrroles Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Nitrobenzoate - Indole - Nitroaromatic compound - Benzenoid - Heteroaromatic compound - Pyrrole - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 220.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 220.048 Da
• Monoisotopic Mass: 220.048 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 302.000
• 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