3-(1-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propanenitrile , CAS No.56903-43-6

CAS: 56903-43-6 Cat. No.: O958305 Molecular Weight: 238.29 PubChem CID: 2766207

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=C(C(=O)C1)N(C3=CC=CC=C23)CCC#N
• IUPAC Name: 3-(1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile
• InChIKey: QBYUAANUEOCKOY-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O/c16-9-4-10-17-13-7-2-1-5-11(13)12-6-3-8-14(18)15(12)17/h1-2,5,7H,3-4,6,8,10H2
• Isomeric SMILES: C1CC2=C(C(=O)C1)N(C3=CC=CC=C23)CCC#N
• PubChem CID: 2766207
• Molecular Weight: 238.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles 3-alkylindoles Aryl alkyl ketones Substituted pyrroles Benzenoids Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - 3-alkylindole - Indole - Aryl alkyl ketone - Aryl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Ketone - Carbonitrile - Nitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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: 238.280 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 238.111 Da
• Monoisotopic Mass: 238.111 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 383.000
• 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