5-Chloro-1-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-2-pentanone - CAS 116212-52-3
Catalog: |
BB069929 |
Product Name: |
5-Chloro-1-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-2-pentanone |
CAS: |
116212-52-3 |
Synonyms: |
5-Chloro-1-[2-(trichloroacetyl)-1H-pyrrol-1-yl]-2-pentanone |
IUPAC Name: | 5-chloro-1-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pentan-2-one |
Description: | 5-Chloro-1-[2-(2,2,2-trichloroacetyl)-1H-pyrrol-1-yl]-2-pentanone is an intermediate in the synthesis of Peramine (P285302), a naturally occuring pyrrolopyrazine alkaloid produced by endophytes that protect the grass against grazing by mammals and insects. |
Molecular Weight: | 331.02 |
Molecular Formula: | C11H11Cl4NO2 |
Canonical SMILES: | C1=CN(C(=C1)C(=O)C(Cl)(Cl)Cl)CC(=O)CCCCl |
InChI: | InChI=1S/C11H11Cl4NO2/c12-5-1-3-8(17)7-16-6-2-4-9(16)10(18)11(13,14)15/h2,4,6H,1,3,5,7H2 |
InChI Key: | LFLCEKNONBYPHU-UHFFFAOYSA-N |
References: | Dumas, D. J., et al. J. Org. Chem., 53, 4650 (1988). |
Complexity: | 317 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 330.951439 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 328.954389 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 39.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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