2-ethyl-5-nitro-1H-indole - ≥97% , CAS No.3484-19-3

CAS: 3484-19-3 Cat. No.: E635891 Fórmula: C₁₀H₁₀N₂O₂ Peso molecular: 190.2 PubChem CID: 280310

GRADE & PURITY ≥97%

Synonyms

PB42610 | 5-nitro-2-ethylindole | SCHEMBL6257538 | 2-ethyl-5-nitro-1h-indole | WRLFHXVSIGSOCA-UHFFFAOYSA-N | PS-15506 | NSC131895 | NSC-131895 | DTXSID00956311 | P19971

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

PB42610 | 5-nitro-2-ethylindole | SCHEMBL6257538 | 2-ethyl-5-nitro-1h-indole | WRLFHXVSIGSOCA-UHFFFAOYSA-N | PS-15506 | NSC131895 | NSC-131895 | DTXSID00956311 | P19971

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCC1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]

IUPAC Name

2-ethyl-5-nitro-1H-indole

InChIKey

WRLFHXVSIGSOCA-UHFFFAOYSA-N

INCHI

1S/C10H10N2O2/c1-2-8-5-7-6-9(12(13)14)3-4-10(7)11-8/h3-6,11H,2H2,1H3

SMILES isoméricas

CCC1=CC2=C(N1)C=CC(=C2)[N+](=O)[O-]

CAS alternativo

3484-19-3

PubChem CID

280310

Número NSC

131895

Peso molecular

190.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Nitroaromatic compounds Substituted pyrroles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Nitroaromatic compound - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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

Propriedades químicas e físicas

• Peso molecular: 190.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 190.074 Da
• Monoisotopic Mass: 190.074 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• 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