3-[5-[(3-Ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]propanenitrile
Basic information
- CAS
28495-94-5- Standard SMILES
CCOc1cccc(Cc2cn(CCC#N)c(=O)[nH]c2=O)c1- InChIKey
UGRDNHCZPFUWOB-UHFFFAOYSA-N- Molecular formula
- C16H17N3O3
- Average molar mass
- 299.32 g/mol
- Monoisotopic mass
- 299.12699141
Names & identifiers
- Preferred name
- 3-[5-[(3-Ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]propanenitrile
- IUPAC
- 3-[5-[(3-ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]propanenitrile
Names & synonyms
NSC21135828495-94-5DTXSID40309221NSC-2113583-{5-[(3-Ethoxyphenyl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}propanenitrile
Database identifiers
- CAS
28495-94-5- PubChem CID
- 309181
- DTXSID
DTXSID40309221
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 82.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 506
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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