3-hydroxy-1-(3-methylphenyl)-6-nitroquinoxalin-2(1H)-one - ≥97% , CAS No.540514-92-9

CAS: 540514-92-9 Cat. No.: H1035988 PubChem CID: 1253496

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])NC(=O)C2=O
• IUPAC Name: 4-(3-methylphenyl)-7-nitro-1H-quinoxaline-2,3-dione
• InChIKey: ZVEOQMWPUTWWCR-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O4/c1-9-3-2-4-10(7-9)17-13-6-5-11(18(21)22)8-12(13)16-14(19)15(17)20/h2-8H,1H3,(H,16,19)
• Isomeric SMILES: CC1=CC(=CC=C1)N2C3=C(C=C(C=C3)[N+](=O)[O-])NC(=O)C2=O
• PubChem CID: 1253496

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Nitroaromatic compounds Toluenes Pyrazines Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Nitroaromatic compound - Toluene - Monocyclic benzene moiety - Pyrazine - Benzenoid - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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: 297.260 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 297.075 Da
• Monoisotopic Mass: 297.075 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 490.000
• 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