2,9-Dimethyl-5-nitro-1,10-phenanthroline - ≥97% , CAS No.118752-27-5

CAS: 118752-27-5 Cat. No.: D1026671 Molecular Weight: 253.26 PubChem CID: 379764

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=NC2=C3C(=C(C=C2C=C1)[N+](=O)[O-])C=CC(=N3)C
• IUPAC Name: 2,9-dimethyl-5-nitro-1,10-phenanthroline
• InChIKey: ZZKNDQYPXPYVNS-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O2/c1-8-3-5-10-7-12(17(18)19)11-6-4-9(2)16-14(11)13(10)15-8/h3-7H,1-2H3
• Isomeric SMILES: CC1=NC2=C3C(=C(C=C2C=C1)[N+](=O)[O-])C=CC(=N3)C
• Alternate CAS: 118752-27-5
• PubChem CID: 379764
• NSC Number: 664736
• Molecular Weight: 253.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Phenanthrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Phenanthrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrolines
• Alternative Parents: Nitroquinolines and derivatives Nitroaromatic compounds Methylpyridines Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,10-phenanthroline - Nitroquinoline - Quinoline - Nitroaromatic compound - Methylpyridine - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
• 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: 253.260 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 253.085 Da
• Monoisotopic Mass: 253.085 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 357.000
• 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