| CAS Number | 743440-58-6 |
| Catalog Number | AG019IXM |
| Chemical Name | 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid |
| IUPAC Name | 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid |
| InChI | InChI=1S/C16H12Cl2N2O2/c1-9-6-11(7-12(8-19)16(21)22)10(2)20(9)14-5-3-4-13(17)15(14)18/h3-7H,1-2H3,(H,21,22) |
| InChI Key | HYPYAGVARWENJV-UHFFFAOYSA-N |
| MDL Number | MFCD07287080 |
| Molecular Formula | C16H12Cl2N2O2 |
| Molecular Weight | 335.1847 |
| SMILES | N#CC(=Cc1cc(n(c1C)c1cccc(c1Cl)Cl)C)C(=O)O |
| Synonyms | 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid,
743440-58-6,
AC1N8Z8S,
CTK7C3822,
AKOS030744706,
MCULE-2148263837,
2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid,
CID4352461,
(2Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid,
2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethyl-pyrrol-3-yl]prop-2-enoic Acid,
|
| Complexity | 514 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.184g/mol |
| Monoisotopic Mass | 334.028g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number