2-(3-Methoxyphenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile , CAS No.338982-38-0

CAS: 338982-38-0 Cat. No.: M1032330 Molecular Weight: 244.21 PubChem CID: 2764047

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)N2C(=O)NC(=O)C(=N2)C#N
• IUPAC Name: 2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
• InChIKey: SIYWHTQVJXYSNQ-UHFFFAOYSA-N
• INCHI: 1S/C11H8N4O3/c1-18-8-4-2-3-7(5-8)15-11(17)13-10(16)9(6-12)14-15/h2-5H,1H3,(H,13,16,17)
• Isomeric SMILES: COC1=CC=CC(=C1)N2C(=O)NC(=O)C(=N2)C#N
• PubChem CID: 2764047
• Molecular Weight: 244.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1,2,4-triazines Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Triazine - 1,2,4-triazine - Heteroaromatic compound - Lactam - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy 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: 244.210 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 244.06 Da
• Monoisotopic Mass: 244.06 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 450.000
• 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