2-(3-nitrophenyl)-4H-3,1-benzoxazin-4-one , CAS No.16063-03-9

CAS: 16063-03-9 Cat. No.: N1065405 Molecular Weight: 268.220 EC Number: 653-853-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: 2-(3-nitrophenyl)-3,1-benzoxazin-4-one
• InChIKey: WKYQIWUAPDQQRV-UHFFFAOYSA-N
• INCHI: 1S/C14H8N2O4/c17-14-11-6-1-2-7-12(11)15-13(20-14)9-4-3-5-10(8-9)16(18)19/h1-8H
• Molecular Weight: 268.220

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: Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactone - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen 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: 268.220 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 268.048 Da
• Monoisotopic Mass: 268.048 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 443.000
• 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