3-Hydroxypyrido[1,2-a]indole-10-carbonitrile - ≥95% , CAS No.339106-98-8

CAS: 339106-98-8 Cat. No.: H1059536 Molecular Weight: 208.2 PubChem CID: 738092

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C3=C(N2C=C1)C=C(C=C3)O)C#N
• IUPAC Name: 3-hydroxypyrido[1,2-a]indole-10-carbonitrile
• InChIKey: OPRUTASSYAGEDI-UHFFFAOYSA-N
• INCHI: 1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
• Isomeric SMILES: C1=CC2=C(C3=C(N2C=C1)C=C(C=C3)O)C#N
• PubChem CID: 738092
• Molecular Weight: 208.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indolizines Indoles 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Indolizine - Pyrrolopyridine - 1-hydroxy-2-unsubstituted benzenoid - Pyridine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Nitrile - Carbonitrile - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
• 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: 208.210 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 208.064 Da
• Monoisotopic Mass: 208.064 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 321.000
• 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