7-Nitroquinazoline-2,4(1h,3h)-dione - ≥96% , CAS No.174565-63-0

CAS: 174565-63-0 Cat. No.: N182107 Peso molecular: 207.1

GRADE & PURITY ≥96%

Synonyms

DTXSID70392121 | 7-nitro-1,2,3,4-tetrahydro-quinazoline-2,4-dione | 7-nitro-1,2,3,4-tetrahydroquinazoline-2,4-dione | FDAQHIHYBBEDQQ-UHFFFAOYSA-N | 7-nitroquinazoline-2,4-dione | AKOS015919531 | F15663 | 2,4(1H,3H)-Quinazolinedione, 7-nitro- | 7-nitro-1H-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID70392121 | 7-nitro-1, 2, 3, 4-tetrahydro-quinazoline-2, 4-dione | 7-nitro-1, 2, 3, 4-tetrahydroquinazoline-2, 4-dione | FDAQHIHYBBEDQQ-UHFFFAOYSA-N | 7-nitroquinazoline-2, 4-dione | AKOS015919531 | F15663 | 2, 4(1H, 3H)-Quinazolinedione, 7-nitro- | 7-nitro-1H-

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488194384
• Sonrisas canónicas: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)NC2=O
• IUPAC Name: 7-nitro-1H-quinazoline-2,4-dione
• InChIKey: FDAQHIHYBBEDQQ-UHFFFAOYSA-N
• INCHI: 1S/C8H5N3O4/c12-7-5-2-1-4(11(14)15)3-6(5)9-8(13)10-7/h1-3H,(H2,9,10,12,13)
• Isómeros SMILES: C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)NC2=O
• Peso molecular: 207.1
• Reaxy-Rn: 206086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=206086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Nitroaromatic compounds Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Pyrimidone - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - C-nitro compound - Organic nitro compound - Urea - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic salt - Organic oxygen compound - Organonitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 207.140 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 207.028 Da
• Monoisotopic Mass: 207.028 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 324.000
• 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