| CAS Number | 65766-97-4 |
| Catalog Number | AG01DWKV(AGN-PC-00MTFC) |
| Chemical Name | methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)acetate |
| IUPAC Name | methyl 2-(2,5-dimethylpyrrol-1-yl)acetate |
| InChI | InChI=1S/C9H13NO2/c1-7-4-5-8(2)10(7)6-9(11)12-3/h4-5H,6H2,1-3H3 |
| InChI Key | UVBXXMJPMRHURY-UHFFFAOYSA-N |
| MDL Number | MFCD02302082 |
| Molecular Formula | C9H13NO2 |
| Molecular Weight | 167.205 |
| SMILES | COC(CN1C(C)=CC=C1C)=O |
| Synonyms | methyl (2,5-dimethyl-1H-pyrrol-1-yl)acetate,
65766-97-4,
UVBXXMJPMRHURY-UHFFFAOYSA-N,
ZINC20447574,
AKOS008965119,
methyl (2,5-dimethyl-pyrrol-1-yl)-acetate,
methyl 2-(2,5-dimethyl-1H-pyrrol-1-yl)acetate,
methyl 2-[1-(2,5-dimethylpyrrolyl)]acetate,
|
| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.208g/mol |
| Monoisotopic Mass | 167.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 31.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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