| CAS Number | 786728-93-6 |
| Catalog Number | AG00ICYQ(AGN-PC-0WO5T3) |
| Chemical Name | 2-Chloro-1-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone |
| IUPAC Name | 2-chloro-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone |
| InChI | InChI=1S/C11H16ClNO/c1-7(2)13-8(3)5-10(9(13)4)11(14)6-12/h5,7H,6H2,1-4H3 |
| InChI Key | NAGJNVGLKPVFTG-UHFFFAOYSA-N |
| MDL Number | MFCD06355959 |
| Molecular Formula | C11H16ClNO |
| Molecular Weight | 213.7038 |
| SMILES | CC(N1C(C)=C(C(CCl)=O)C=C1C)C |
| Synonyms | 2-chloro-1-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone,
786728-93-6,
2-chloro-1-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]ethan-1-one,
AC1Q1Q0M,
AC1M8S41,
CTK6H4606,
ZINC3375020,
MFCD06355959,
AKOS000117604,
MCULE-2362072129,
NE58904,
EN300-10968,
SR-01000058268,
SR-01000058268-1,
2-chloro-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone,
ZINC03375020,
CID2492735,
|
| Complexity | 217 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.705g/mol |
| Monoisotopic Mass | 213.092g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 22A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number