n-Acryloylthymine
Basic information
- CAS
106890-75-9- Standard SMILES
C=CC(=O)n1cc(C)c(=O)[nH]c1=O- InChIKey
NRISENGKMZLRKZ-UHFFFAOYSA-N- Molecular formula
- C8H8N2O3
- Average molar mass
- 180.16 g/mol
Names & identifiers
- Preferred name
- n-Acryloylthymine
- IUPAC
- 5-methyl-1-prop-2-enoylpyrimidine-2,4-dione
- English name
- 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(1-oxo-2-propen-1-yl)-
- Molecular formula
- C8H8N2O3
- Molecular weight
- 180.16
Names & synonyms
n-acryloylthymineSCHEMBL13983051-acryloyl-5-methyl-2,4(1H,3H)pyrimidinedione2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(1-oxo-2-propen-1-yl)-
Database identifiers
- CAS
106890-75-9
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- 8.55 · 8.55±0.10(Predicted)
- InChI
- InChI=1S/C8H8N2O3/c1-3-6(11)10-4-5(2)7(12)9-8(10)13/h3-4H,1H2,2H3,(H,9,12,13)
- InChIKey
- NRISENGKMZLRKZ-UHFFFAOYSA-N
- SMILES
- C1(=O)N(C(=O)C=C)C=C(C)C(=O)N1
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