6-Nitro-2-(oxolan-2-ylmethyl)benzo[de]isoquinoline-1,3-dione , CAS No.305322

CAS: 305322 Cat. No.: N1228972 Molecular Weight: 326.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CC(OC1)CN2C(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=C4C2=O
• IUPAC Name: 6-nitro-2-(oxolan-2-ylmethyl)benzo[de]isoquinoline-1,3-dione
• InChIKey: NGYYHWDFIZTGMZ-UHFFFAOYSA-N
• INCHI: 1S/C17H14N2O5/c20-16-12-5-1-4-11-14(19(22)23)7-6-13(15(11)12)17(21)18(16)9-10-3-2-8-24-10/h1,4-7,10H,2-3,8-9H2
• Molecular Weight: 326.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Isoquinolones and derivatives Nitroaromatic compounds N-substituted carboxylic acid imides Tetrahydrofurans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-nitronaphthalene - Isoquinolone - Nitroaromatic compound - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Tetrahydrofuran - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro 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

Chemical and Physical Properties

• Molecular Weight: 326.300 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 326.09 Da
• Monoisotopic Mass: 326.09 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 560.000
• 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