1,4-dihydro-6-nitro-2H-3,1-benzoxazin-2-one - ≥97% , CAS No.94107-60-5

CAS: 94107-60-5 Cat. No.: D1058766 EC Number: 302-293-3 PubChem CID: 16205970

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)O1
• IUPAC Name: 6-nitro-1,4-dihydro-3,1-benzoxazin-2-one
• InChIKey: NLLUNRCIKRPYMQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O4/c11-8-9-7-2-1-6(10(12)13)3-5(7)4-14-8/h1-3H,4H2,(H,9,11)
• Isomeric SMILES: C1C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)O1
• Alternate CAS: 94107-60-5
• PubChem CID: 16205970

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Nitroaromatic compounds Benzenoids Carbamate esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Nitroaromatic compound - Benzenoid - Carbamic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 194.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 194.033 Da
• Monoisotopic Mass: 194.033 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 263.000
• 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