2-(2-Hydroxyethyl)-6-nitro-2H-1,4-benzoxazin-3(4H)-one , CAS No.191096-51-2

CAS: 191096-51-2 Cat. No.: H1038910 Molecular Weight: 238.2 PubChem CID: 3740138

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)C(O2)CCO
• IUPAC Name: 2-(2-hydroxyethyl)-6-nitro-4H-1,4-benzoxazin-3-one
• InChIKey: UUCMEEZSTSDRCR-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O5/c13-4-3-9-10(14)11-7-5-6(12(15)16)1-2-8(7)17-9/h1-2,5,9,13H,3-4H2,(H,11,14)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)C(O2)CCO
• PubChem CID: 3740138
• Molecular Weight: 238.2

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 Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Hydrocarbon derivatives Carbonyl compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazinone - Benzomorpholine - Nitroaromatic compound - Alkyl aryl ether - Oxazinane - Benzenoid - Carboxamide group - Lactam - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Primary alcohol - Organic salt - Organic zwitterion - Carbonyl group - Organic oxide - Alcohol - 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: 238.200 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.059 Da
• Monoisotopic Mass: 238.059 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 316.000
• 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