5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
Basic information
- CAS
57412-57-4- Standard SMILES
CC(=O)/C=C/c1c[nH]c(=O)[nH]c1=O- InChIKey
ROAAEOJUCDTGGM-NSCUHMNNSA-N- Molecular formula
- C8H8N2O3
- Average molar mass
- 180.16 g/mol
- Monoisotopic mass
- 180.05349212
Names & identifiers
- Preferred name
- 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
- IUPAC
- 5-[(E)-3-oxobut-1-enyl]-1H-pyrimidine-2,4-dione
Names & synonyms
NSC20711157412-57-4CHEMBL1979028SCHEMBL14405088DTXSID60422345NSC-2071115-[(1E)-3-Oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
57412-57-4- PubChem CID
- 6284909
- DTXSID
DTXSID60422345- ChEMBL
CHEMBL1979028
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 328
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Compound notes
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