2-amino-4-(3-methylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile , CAS No.414896-26-7

CAS: 414896-26-7 Cat. No.: A1271832 Molecular Weight: 280.33 PubChem CID: 2839073

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N
• IUPAC Name: 2-amino-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
• InChIKey: XSSKVHLAJWLMGQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O2/c1-10-4-2-5-11(8-10)15-12(9-18)17(19)21-14-7-3-6-13(20)16(14)15/h2,4-5,8,15H,3,6-7,19H2,1H3
• Isomeric SMILES: CC1=CC(=CC=C1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N
• PubChem CID: 2839073
• Molecular Weight: 280.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Cyclohexenones Pyrans Vinylogous esters Ketene acetals Oxacyclic compounds Nitriles Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Toluene - Cyclohexenone - Pyran - Vinylogous ester - Ketene acetal or derivatives - Ketone - Carbonitrile - Nitrile - Organoheterocyclic compound - Oxacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane 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: 280.320 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 280.121 Da
• Monoisotopic Mass: 280.121 Da
• Topological Polar Surface Area: 76.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 579.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1