2-(3-nitrobenzyl)-5,6-dihydrobenzo[h]cinnolin-3(2H)-one , CAS No.478042-31-8

CAS: 478042-31-8 Cat. No.: N981751 Molecular Weight: 333.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC2=CC(=O)N(N=C2C3=CC=CC=C31)CC4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
• InChIKey: DLLBJZZYUKMQES-UHFFFAOYSA-N
• INCHI: 1S/C19H15N3O3/c23-18-11-15-9-8-14-5-1-2-7-17(14)19(15)20-21(18)12-13-4-3-6-16(10-13)22(24)25/h1-7,10-11H,8-9,12H2
• Molecular Weight: 333.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Pyridazinones Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Nitrobenzene - Nitroaromatic compound - Pyridazinone - Monocyclic benzene moiety - Pyridazine - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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: 333.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 333.111 Da
• Monoisotopic Mass: 333.111 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 622.000
• 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