| CAS Number | 733030-87-0 |
| Catalog Number | AG019L16(AGN-PC-0WO7I2) |
| Chemical Name | 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile |
| IUPAC Name | 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile |
| InChI | InChI=1S/C8H11N3O2/c9-2-1-8(13)11-5-3-10(7-12)4-6-11/h7H,1,3-6H2 |
| InChI Key | GBZJYOHCLWTKDQ-UHFFFAOYSA-N |
| MDL Number | MFCD04635876 |
| Molecular Formula | C8H11N3O2 |
| Molecular Weight | 181.1918 |
| SMILES | O=CN1CCN(C(CC#N)=O)CC1 |
| Synonyms | 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile,
733030-87-0,
AC1Q6QPW,
MLS000517457,
AC1M6O95,
CHEMBL1500093,
CTK7I1493,
HMS1760E15,
HMS2686E21,
ZINC3336046,
STL302039,
AKOS022132531,
MCULE-8470230466,
NE53278,
SMR000343561,
EN300-29479,
Z56960253,
ZINC03336046,
CID2452217,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.195g/mol |
| Monoisotopic Mass | 181.085g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number