Name construction

When it is required to convey more information than is implied by a simple compositional name, other approaches to name construction are adopted. The structure of the compound under consideration generally dictates the name adopted, even though a compound may be named correctly in more ways than one. For molecular compounds, substitutive nomenclature, originally developed for naming organic compounds and the oldest systematic nomenclature still in use, is generally used. 

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Fig. 11.7. Random section of the COSMO frag database file five-digit atom word are separated by blanks. The first 8 words are the atom similarity codes of order 0 to 7, followed by 2 by-codes containing additional information. At the end of each line the molecule of each atom is marked, using a nine-letter unique name constructed from the molecule identity index, followed by information on the neighbor atoms and implicit hydrogens. In this section all atoms are identical up to the second order, while atoms 5 and 6 are the most identical (up to fifth order).

A significant fraction, however, of the documents in the scientific literature dealing with chemical entities and their biological effects are not composed of trivial names for the compounds under investigation. For the automated analysis of the chemical named entities in these publications, we need to use other methods. In principle, it should be possible to use rule-based approaches to identify IUPAC names (and other forms of IUPAC-like expressions), in particular, because the IUPAC name construction itself is based on rules. However, IUPAC names are neither unambiguous, nor can they easily be checked automatically for compliance with IUPAC nomenclature rules. In fact, most IUPAC-like expressions in patent literature seem to be not compliant with the IUPAC nomenclature, and cannot easily be converted into structures.40... 

IR-1.2.1 International cooperation on inorganic nomenclature IR-1.3 Aims of chemical nomenclature IR-1.4 Functions of chemical nomenclature IR-1.5 Methods of inorganic nomenclature IR-1.5.1 Formulation of rules IR-1.5.2 Name construction IR-1.5.3 Systems of nomenclature IR-1.5.3.1 General... 

This term is used in the present recommendations to denote name constructions which are based solely on the composition of the substances or species being named, as opposed to... 

Only chains with four or more heteroatoms (or strictly speaking, four or more heterounits) are given parent names constructed in this way. A heterounit is a sequence of heteroatoms which is in itself the skeleton of a parent hydride, e.g. Se and SS and SiOSi (see Section IR-6.2.4.2), but not OSiO. Heteroatoms must not belong to the principal characteristic group (see Section IR-6.3.1) (if there is one) when counting them for this purpose. Heteronuclear chains with fewer heterounits, and heteronuclear chains not terminating in any of the atoms listed above, are named substitutively as derivatives of homonuclear parent hydrides and are not themselves used as parents. 

IR-7.3.1 Symmetrical dinuclear entities IR-7.3.2 Non-symmetrical dinuclear compounds IR-7.3.3 Oligonuclear compounds IR-7.4 Inorganic chains and rings IR-7.4.1 General IR-7.4.2 Nodal descriptor IR-7.4.3 Name construction IR-7.5 References... 

Hydrogen names constructed in this way cannot be mistaken for other types of name. 

The first edition of Organisch-chemische Experimentierkunst by Professor Conrad Weygand was published some 30 years ago. He divided the book into three parts, corresponding to the natural course of an organic-chemical experiment, namely, construction of an apparatus, performance of the chemical reaction, and finally analysis and physical characterization of the product. 

Preliminary investigations prior to the development of the AutoNom computer system had concluded that the hierarchical principle underlying the approach to a chemical name construction (parent, substituent, substituent-on-substituent, etc.) should be followed as faithfully as possible while designing the appropriate data format for the name generation analysis. It was decided to implement the format based on an ordered binary tree concept as fulfilling the majority of both nomenclature and system-performance requirements. The data structure maintained in the memory of the computer during nomenclature-guided analysis of the input compound will be hereafter referred to as the name tree . 

AUTOMATIC NAME CONSTRUCTION DIRECTLY FROM THE STRUCTURAL DIAGRAM... 

If a central system is fused to two (or more) identical peripheral senior components, name construction occurs as shown below ... 

Society, assigns these identifiers to every chemical described in the literature. They are also called CAS registry numbers (CAS RNs). Substances also receive unique CA index names, constructed using rigid nomenclature rules. In an effort to facilitate searching for related compounds, the most important functional groups of a substance are named first, followed by their modifications (cf. lUPAC names) (http //www.cas.org/EO/regsys.html). 

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