| CAS Number | 1017446-51-3 |
| Catalog Number | AG00H9KX(AGN-PC-0WAYCW) |
| Chemical Name | 1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carbonitrile |
| IUPAC Name | 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonitrile |
| InChI | InChI=1S/C13H14N2O2/c1-17-12-4-2-10(3-5-12)8-15-9-11(7-14)6-13(15)16/h2-5,11H,6,8-9H2,1H3 |
| InChI Key | AYIUHYQCJLNMEK-UHFFFAOYSA-N |
| MDL Number | MFCD10004093 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | O=C1(N(CC(C1)C#N)CC2(=CC=C(OC)C=C2)) |
| Synonyms | 1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carbonitrile,
1017446-51-3,
HTS000252,
MFCD10004093,
AKOS013529447,
BS-3013,
KS-0000233M,
1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonitrile,
C13H14N2O2,
|
| Complexity | 326 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.267g/mol |
| Monoisotopic Mass | 230.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
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Certificate of Analysis
Lot Number