Compounds, naming

Neither a trivial name nor the systematic nomenclature, which both represent the structure as an alphanumerical (text) string, is ideal for computer proccs.sing. The reason is that various valid compound names can describe one chemical structure (Figure 2-6). As a consequence, the name/structure correlation is unambiguous but not unique. Nowadays, programs can translate names to structures, and. structitrcs to names, to make published structures accessible in electronic journals (see also Chapter (I, Section 2 in the Handbook). 

Figure 2-6. Various logical compound names can describe one chemical structure.

Figure 2-39. The empirical formula of C3H6O can be expressed by seven structure diagrams and even more compound names.

The commercial 2D structure editor. Chemistry 4D-Draw, from Chemlnnovativc Software Inc., includes two additional special modules besides conventional chemical drawing tools. NamExpert provides the interpretation ofa compound name according to the lUPAC nomenclature to create the corresponding chemical structure. The latter can be represented in three different styles the shorthand. Kckulc. or semi-structural formula. In contrast to NamExpert, the Nomenclature module assigns lUPAC names to drawn structures. 

Consider different spellings or synonyms of compound names. 

Each predefined unit is related to its adjacency matrix representation. Finally, the derived units are assembled thus, the structural information is derived from the compound name. 

The general syntheses of alkenes (p. 28 — 44) and 1,2-dihydroxy compounds (p. 50—54 and 123 — 132) are not repeated here. But there is an important chiral pool" for chiral 1,2-disubstituted compounds, namely a-amino acids. 

In organic synthesis, two kinds of Pd compounds, namely Pd(II) salts and Pd(0) comple.xes, are used. Pd(II) compounds are used either as stoichiometric reagents or as catalysts and Pd(0) complexes as catalysts. Pd(Il) compounds such as PdCh and Pd(OAc)2 are commercially available and widely used as... 

Compound name Molecular formula Structural formula Melting point °C point °C (1 atm)... 

Compound name Structural formula Melting point °C Boiling point °C Solubility g/100 mL HjO... 

Systematic names formed by applying the principles of substitutive nomenclature are single words except for compounds named as acids. First one selects the parent compound, and thus the suffix, from the characteristic group listed earliest in Table 1.7. All remaining functional groups are handled as prefixes that precede, in alphabetical order, the parent name. Two examples may be helpful ... 

In an alternative method, the senior component is regarded as substituted by RN=N—, this group R being named as a radical. Thus 2-(7-phenylazo-2-naphthylazo)anthracene is the name by this alternative method for the compound named anthracene-2-azo-2 -naphthalene-7 -azobenzene. 

Stmcture Compound name CAS Registry Molecular formula... 

Compound name CAS Registry Number Molecular formula Mp, °C Bp, °C" < b... 

Individual compound names are derived from parent names in the usual way by specifying the degree of hydrogenation (with -ene, -yne, hydro- and dehydro-) e.g. 84 and 85) and the substituents (with appropriate prefixes and suffixes). However, there are other ways in which parent names can be modified. Changes in stereochemistry can be indicated by use of the prefix ent- (meaning a reversal in configuration of all asymmetric centres) or by... 

---