| CAS Number | 923863-66-5 |
| Catalog Number | AG019VE7 |
| Chemical Name | 1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 1-(2-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid |
| InChI | InChI=1S/C13H12BrNO2/c1-8-7-10(13(16)17)9(2)15(8)12-6-4-3-5-11(12)14/h3-7H,1-2H3,(H,16,17) |
| InChI Key | ICLBMRNCDQWFNK-UHFFFAOYSA-N |
| MDL Number | MFCD08445173 |
| Molecular Formula | C13H12BrNO2 |
| Molecular Weight | 294.1439 |
| SMILES | CC1N(C2=C(Br)C=CC=C2)C(C)=C(C(O)=O)C=1 |
| Synonyms | 1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid,
923863-66-5,
AC1Q2HPQ,
SCHEMBL2029335,
CTK7I6981,
ZINC20081300,
AKOS000263498,
MCULE-7107071751,
NE31154,
EN300-45009,
|
| Complexity | 297 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 294.148g/mol |
| Monoisotopic Mass | 293.005g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number