2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-nitro- - ≥95% , CAS No.141068-80-6

CAS: 141068-80-6 Cat. No.: H1013058 PubChem CID: 21877805

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=O)COC2=C1C=CC(=C2)[N+](=O)[O-]
• IUPAC Name: 4-methyl-7-nitro-1,4-benzoxazin-3-one
• InChIKey: ZBHRAYSDUNQXKV-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O4/c1-10-7-3-2-6(11(13)14)4-8(7)15-5-9(10)12/h2-4H,5H2,1H3
• Isomeric SMILES: CN1C(=O)COC2=C1C=CC(=C2)[N+](=O)[O-]
• Alternate CAS: 141068-80-6
• PubChem CID: 21877805

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines
      • Subclass Benzoxazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Benzoxazinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazinones
• Alternative Parents: Benzomorpholines Nitroaromatic compounds Alkyl aryl ethers Benzenoids Tertiary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Nitroaromatic compound - Alkyl aryl ether - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic 1,3-dipolar compound - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic oxide - Organic salt - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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: 208.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 208.048 Da
• Monoisotopic Mass: 208.048 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 288.000
• 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