![2,4-Pentanedione, 3-[(4-nitrophenyl)methyl]-](/api/spectrum/9AZ2Zeb2F1X/structure.png?h=300&w=458 "2,4-Pentanedione, 3-[(4-nitrophenyl)methyl]-")
| SpectraBase Compound ID | 4PLRLhE8s2I |
|---|---|
| InChI | InChI=1S/C12H13NO4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,12H,7H2,1-2H3 |
| InChIKey | YCJNFFOGCABIHE-UHFFFAOYSA-N |
| Mol Weight | 235.24 g/mol |
| Molecular Formula | C12H13NO4 |
| Exact Mass | 235.084458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9AZ2Zeb2F1X |
|---|---|
| Name | 2,4-Pentanedione, 3-[(4-nitrophenyl)methyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 235.084457899 u |
| Formula | C12H13NO4 |
| InChI | InChI=1S/C12H13NO4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-6,12H,7H2,1-2H3 |
| InChIKey | YCJNFFOGCABIHE-UHFFFAOYSA-N |
| Molecular Weight | 235.239 g/mol |
| SMILES | CC(=O)C(CC1=CC=C(C=C1)N(=O)=O)C(C)=O |