Ethyl 5-fluoro-7-nitro-1H-indole-2-carboxylate - ≥97% , CAS No.913287-12-4

CAS: 913287-12-4 Cat. No.: E770839 Molecular Weight: 252.2 PubChem CID: 58364515

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=CC(=CC(=C2N1)[N+](=O)[O-])F
• IUPAC Name: ethyl 5-fluoro-7-nitro-1H-indole-2-carboxylate
• InChIKey: OXZLIZKJTGLEPV-UHFFFAOYSA-N
• INCHI: 1S/C11H9FN2O4/c1-2-18-11(15)8-4-6-3-7(12)5-9(14(16)17)10(6)13-8/h3-5,13H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=CC(=CC(=C2N1)[N+](=O)[O-])F
• PubChem CID: 58364515
• Molecular Weight: 252.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Nitroaromatic compounds Substituted pyrroles Aryl fluorides Benzenoids Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Nitroaromatic compound - Pyrrole-2-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) 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

Chemical and Physical Properties

• Molecular Weight: 252.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 252.055 Da
• Monoisotopic Mass: 252.055 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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