1-ethyl-3,3-dimethyl-5-nitro-indolin-2-one - ≥97% , CAS No.135437-77-3

CAS: 135437-77-3 Cat. No.: E682608 Molecular Weight: 234.25 PubChem CID: 23177834

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 2.1

Names and Identifiers

• Canonical Smiles: CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(C1=O)(C)C
• InChIKey: DOVFKPPYNYONNX-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O3/c1-4-13-10-6-5-8(14(16)17)7-9(10)12(2,3)11(13)15/h5-7H,4H2,1-3H3
• Isomeric SMILES: CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(C1=O)(C)C
• PubChem CID: 23177834
• Molecular Weight: 234.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Nitroaromatic compounds Benzenoids Tertiary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Nitroaromatic compound - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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

Chemical and Physical Properties

• Molecular Weight: 234.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 234.1 Da
• Monoisotopic Mass: 234.1 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 348.000
• 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