| CAS Number | 1019601-14-9 |
| Catalog Number | AG019MW0(AGN-PC-0WO5IS) |
| Chemical Name | 4-(3-oxopiperazin-1-yl)benzonitrile |
| IUPAC Name | 4-(3-oxopiperazin-1-yl)benzonitrile |
| InChI | InChI=1S/C11H11N3O/c12-7-9-1-3-10(4-2-9)14-6-5-13-11(15)8-14/h1-4H,5-6,8H2,(H,13,15) |
| InChI Key | RJZYYNKAWQNSKZ-UHFFFAOYSA-N |
| MDL Number | MFCD11099554 |
| Molecular Formula | C11H11N3O |
| Molecular Weight | 201.2245 |
| SMILES | O=C1NCCN(C2=CC=C(C#N)C=C2)C1 |
| Synonyms | 4-(3-oxopiperazin-1-yl)benzonitrile,
1019601-14-9,
AC1Q6ETF,
SCHEMBL19066690,
CTK7C7840,
ZINC19867709,
AKOS000221686,
MCULE-6971156645,
EN300-37484,
AB00995190-01,
|
| Complexity | 286 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.229g/mol |
| Monoisotopic Mass | 201.09g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 56.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number