| CAS Number | 944643-62-3 |
| Catalog Number | AG019W4E |
| Chemical Name | 1-(4-Cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid |
| IUPAC Name | 1-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C12H10N2O3/c13-6-8-1-3-10(4-2-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5,7H2,(H,16,17) |
| InChI Key | AWHVWOBPWUNUBZ-UHFFFAOYSA-N |
| MDL Number | MFCD07364795 |
| Molecular Formula | C12H10N2O3 |
| Molecular Weight | 230.2194 |
| SMILES | OC(C1CC(=O)N(C2=CC=C(C#N)C=C2)C1)=O |
| Synonyms | 1-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid,
944643-62-3,
EN300-50495,
AC1NGPJS,
AC1Q74OL,
CTK7C7833,
AKOS000138647,
AKOS022490181,
MCULE-9785243128,
NE54248,
BC4149294,
F2190-0702,
Z729603964,
CID4778012,
1-(4-cyanophenyl)-5-oxo-pyrrolidine-3-carboxylic Acid,
|
| Complexity | 377 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.223g/mol |
| Monoisotopic Mass | 230.069g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number