About [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate (PubChem CID 91131695) has the molecular formula C21H21N3O9
and a molecular weight of 459.41 g/mol. Its IUPAC name is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate.
Molecular Properties
| Compound Name | [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate |
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| PubChem CID | 91131695 |
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| Molecular Formula | C21H21N3O9 |
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| Molecular Weight | 459.41 g/mol |
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| Exact Mass | 459.13 |
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| IUPAC Name | [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate |
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| SMILES | CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2c(C)oc(C)c2O)c(O)c([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C21H21N3O9/c1-5-23(6-2)20(27)14(10-22)7-13-8-15(24(29)30)18(26)16(9-13)32-21(28)33-19-12(4)31-11(3)17(19)25/h7-9,25-26H,5-6H2,1-4H3 |
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| InChIKey | SRLBBOFSRLSSLY-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 176.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 459.41 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The IUPAC name of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate (CID 91131695) is [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate.
What is the SMILES notation for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The canonical SMILES for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate is CCN(CC)C(=O)C(C#N)=Cc1cc(OC(=O)Oc2c(C)oc(C)c2O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
The InChIKey is SRLBBOFSRLSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O9/c1-5-23(6-2)20(27)14(10-22)7-13-8-15(24(29)30)18(26)16(9-13)32-21(28)33-19-12(4)31-11(3)17(19)25/h7-9,25-26H,5-6H2,1-4H3.
What are the key properties of [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate?
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate has a molecular weight of 459.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate is sourced from PubChem (CID 91131695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).