1-Methyl-5-nitroindoline - ≥95% , CAS No.18711-25-6

CAS: 18711-25-6 Cat. No.: M696109 Molecular Weight: 178.19 PubChem CID: 167738

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: CN1CCC2=C1C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: 1-methyl-5-nitro-2,3-dihydroindole
• InChIKey: VNTWOKSFYDNPED-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3
• Isomeric SMILES: CN1CCC2=C1C=CC(=C2)[N+](=O)[O-]
• PubChem CID: 167738
• Molecular Weight: 178.19

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 Dialkylarylamines Aralkylamines Benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aralkylamine - Benzenoid - C-nitro compound - Tertiary amine - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 178.190 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.074 Da
• Monoisotopic Mass: 178.074 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 214.000
• 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