7-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione - ≥95% , CAS No.63480-10-4

CAS: 63480-10-4 Cat. No.: N194328 Molecular Weight: 208.13 EC Number: 672-339-8

GRADE & PURITY ≥95%

Synonyms

AC-6488 | FT-0651444 | MFCD00798220 | 2H-3,1-Benzoxazine-2,4(1H)-dione, 7-nitro- | SY022035 | AM20040922 | Q-102093 | 4-nitroisatoic anhydride | 4-Nitro-isatoic anhydride | 7-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione | 7-nitro-2h-3,1-benzoxazine-2,4(1h)-dio

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-6488 | FT-0651444 | MFCD00798220 | 2H-3, 1-Benzoxazine-2, 4(1H)-dione, 7-nitro- | SY022035 | AM20040922 | Q-102093 | 4-nitroisatoic anhydride | 4-Nitro-isatoic anhydride | 7-Nitro-1H-benzo[d][1, 3]oxazine-2, 4-dione | 7-nitro-2h-3, 1-benzoxazine-2, 4(1h)-dio

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488189243
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189243
• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)OC2=O
• IUPAC Name: 7-nitro-1H-3,1-benzoxazine-2,4-dione
• InChIKey: KCNIWFFVWBXWAV-UHFFFAOYSA-N
• INCHI: 1S/C8H4N2O5/c11-7-5-2-1-4(10(13)14)3-6(5)9-8(12)15-7/h1-3H,(H,9,12)
• Isomeric SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)OC2=O
• Molecular Weight: 208.13
• Reaxy-Rn: 4188495
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4188495&ln=

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 Vinylogous amides Heteroaromatic compounds Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Nitroaromatic compound - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactone - 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 - Organic oxide - Organic zwitterion - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 208.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 208.012 Da
• Monoisotopic Mass: 208.012 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 323.000
• 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