About (2-nitrophenyl) 2-(4-methoxyphenyl)acetate
(2-nitrophenyl) 2-(4-methoxyphenyl)acetate (PubChem CID 897741) has the molecular formula C15H13NO5
and a molecular weight of 287.27 g/mol. Its IUPAC name is (2-nitrophenyl) 2-(4-methoxyphenyl)acetate.
Molecular Properties
| Compound Name | (2-nitrophenyl) 2-(4-methoxyphenyl)acetate |
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| PubChem CID | 897741 |
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| Molecular Formula | C15H13NO5 |
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| Molecular Weight | 287.27 g/mol |
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| Exact Mass | 287.08 |
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| IUPAC Name | (2-nitrophenyl) 2-(4-methoxyphenyl)acetate |
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| SMILES | COc1ccc(CC(=O)Oc2ccccc2[N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C15H13NO5/c1-20-12-8-6-11(7-9-12)10-15(17)21-14-5-3-2-4-13(14)16(18)19/h2-9H,10H2,1H3 |
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| InChIKey | DATFPIVPZYQXGZ-UHFFFAOYSA-N |
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| XLogP | 2.75 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 21 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 287.27 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-nitrophenyl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (2-nitrophenyl) 2-(4-methoxyphenyl)acetate (CID 897741) is (2-nitrophenyl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (2-nitrophenyl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (2-nitrophenyl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl) 2-(4-methoxyphenyl)acetate?
The InChIKey is DATFPIVPZYQXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-12-8-6-11(7-9-12)10-15(17)21-14-5-3-2-4-13(14)16(18)19/h2-9H,10H2,1H3.
What are the key properties of (2-nitrophenyl) 2-(4-methoxyphenyl)acetate?
(2-nitrophenyl) 2-(4-methoxyphenyl)acetate has a molecular weight of 287.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 897741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).