3-[Methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile , CAS No.848215-35-0

CAS: 848215-35-0 Cat. No.: M934434 Peso molecular: 292.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(CCC#N)CC1=CC(=O)OC2=C1C3=CC=CC=C3C=C2
• IUPAC Name: 3-[methyl-[(3-oxobenzo[f]chromen-1-yl)methyl]amino]propanenitrile
• InChIKey: RIZNIODYYIYWML-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O2/c1-20(10-4-9-19)12-14-11-17(21)22-16-8-7-13-5-2-3-6-15(13)18(14)16/h2-3,5-8,11H,4,10,12H2,1H3
• Peso molecular: 292.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Coumarins and derivatives Naphthalenes 1-benzopyrans Pyranones and derivatives Aralkylamines Heteroaromatic compounds Trialkylamines Lactones Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Coumarin - Benzopyran - Naphthalene - 1-benzopyran - Pyranone - Aralkylamine - Pyran - Benzenoid - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactone - Nitrile - Carbonitrile - Oxacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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

Propiedades químicas y físicas

• Peso molecular: 292.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 292.121 Da
• Monoisotopic Mass: 292.121 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 504.000
• 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