2-Iodo-N-(1,10-phenanthrolin-5-YL)acetamide - ≥97% , CAS No.111047-29-1

CAS: 111047-29-1 Cat. No.: I962580 PubChem CID: 18785373

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=CC(=C3C=CC=NC3=C2N=C1)NC(=O)CI
• IUPAC Name: 2-iodo-N-(1,10-phenanthrolin-5-yl)acetamide
• InChIKey: VNZCYEFHRZCOGS-UHFFFAOYSA-N
• INCHI: 1S/C14H10IN3O/c15-8-12(19)18-11-7-9-3-1-5-16-13(9)14-10(11)4-2-6-17-14/h1-7H,8H2,(H,18,19)
• Isomeric SMILES: C1=CC2=CC(=C3C=CC=NC3=C2N=C1)NC(=O)CI
• Alternate CAS: 111047-29-1
• PubChem CID: 18785373
• MeSH Entry Terms: 5-iodoacetamido-1,10-phenanthroline;5-iodoacetamido-1,10-phenanthroline-copper;IAAOP;IOP cpd;N-(1,10-phenanthrolin-5-yl)iodacetamide

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: Quinolines and derivatives N-arylamides Pyridines and derivatives Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl iodides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,10-phenanthroline - Quinoline - N-arylamide - Pyridine - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alkyl iodide - 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: 363.150 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 362.987 Da
• Monoisotopic Mass: 362.987 Da
• Topological Polar Surface Area: 54.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 339.000
• 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