| CAS Number | 57712-57-9 |
| Catalog Number | AG00ECGV(AGN-PC-0WOU2T) |
| Chemical Name | 1-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile |
| IUPAC Name | 1-ethyl-2,4-dioxopyrimidine-5-carbonitrile |
| InChI | InChI=1S/C7H7N3O2/c1-2-10-4-5(3-8)6(11)9-7(10)12/h4H,2H2,1H3,(H,9,11,12) |
| InChI Key | NXKKERVRGXKVFU-UHFFFAOYSA-N |
| MDL Number | MFCD08444485 |
| Molecular Formula | C7H7N3O2 |
| Molecular Weight | 165.1494 |
| SMILES | O=C1N(CC)C=C(C#N)C(N1)=O |
| Synonyms | 1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile,
57712-57-9,
CTK5A7318,
DTXSID80482901,
AC1Q3100,
ZINC9596211,
AKOS022636935,
MCULE-9166137180,
NE13877,
EN300-25725,
J-504598,
F8888-3277,
Z220383470,
1-ethyl-2,4-dioxopyrimidine-5-carbonitrile,
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| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 165.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 165.152g/mol |
| Monoisotopic Mass | 165.054g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 73.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number