methyl 2-(2-nitrophenyl)acetate
CNP0570940.0 · C9H9NO4 · View on COCONUT ↗
Identifiers
| Name | methyl 2-(2-nitrophenyl)acetate |
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| IUPAC Name | methyl 2-(2-nitrophenyl)acetate |
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| COCONUT ID | CNP0570940.0 |
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| CAS | 30095-98-8 |
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| InChIKey | SWMFAAPTSMVULA-UHFFFAOYSA-N |
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| InChI | InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3 |
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| SMILES | COC(=O)CC1=CC=CC=C1[N+](=O)[O-] |
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Properties
| Molecular Formula | C9H9NO4 |
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| Molecular Weight | 195.17 |
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| Exact Mass | 195.05316 |
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| Log P (ALogP) | 1.31 |
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| TPSA | 69.44 |
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| H-Bond Donors / Acceptors | 0 / 4 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.41 |
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| NP-likeness | -1.12 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Nitrobenzenes |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
