| CAS Number | 757192-83-9 |
| Catalog Number | AG00ICNX |
| Chemical Name | 1-[1-(3-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one |
| IUPAC Name | 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone |
| InChI | InChI=1S/C14H13BrClNO/c1-9-6-13(14(18)8-16)10(2)17(9)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3 |
| InChI Key | XRZKRJMMLOKWAT-UHFFFAOYSA-N |
| MDL Number | MFCD06340101 |
| Molecular Formula | C14H13BrClNO |
| Molecular Weight | 326.6161 |
| SMILES | CC1N(C2=CC(Br)=CC=C2)C(C)=C(C(CCl)=O)C=1 |
| Synonyms | 1-[1-(3-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one,
757192-83-9,
1-[1-(3-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone,
AC1Q2HMD,
AC1M1KI0,
CTK6H4645,
ZINC2661423,
MFCD06340101,
AKOS004122580,
MCULE-6597147093,
NE37340,
EN300-10153,
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone,
ZINC02661423,
CID2125349,
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 324.987g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.618g/mol |
| Monoisotopic Mass | 324.987g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 22A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
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Certificate of Analysis
Lot Number