| CAS Number | 1330756-29-0 |
| Catalog Number | AG00HSQT(AGN-PC-0WB613) |
| Chemical Name | 1-Methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile |
| IUPAC Name | 1-methyl-6-oxopyrimidine-5-carbonitrile |
| InChI | InChI=1S/C6H5N3O/c1-9-4-8-3-5(2-7)6(9)10/h3-4H,1H3 |
| InChI Key | AFEBWVKEOTYSTN-UHFFFAOYSA-N |
| MDL Number | MFCD19982746 |
| Molecular Formula | C6H5N3O |
| Molecular Weight | 135.1234 |
| SMILES | C1(=O)N(C)C=NC=C1C#N |
| Synonyms | 1-Methyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile,
1330756-29-0,
1-methyl-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile,
ALBB-018238,
ZINC67425297,
AKOS015959993,
Y-8137,
5-pyrimidinecarbonitrile, 1,6-dihydro-1-methyl-6-oxo-,
|
| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 135.043262g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 135.12g/mol |
| Monoisotopic Mass | 135.043262g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 56.5Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number