About 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid (PubChem CID 160884186) has the molecular formula C27H19N3O9
and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid.
Molecular Properties
| Compound Name | 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid |
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| PubChem CID | 160884186 |
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| Molecular Formula | C27H19N3O9 |
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| Molecular Weight | 529.46 g/mol |
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| Exact Mass | 529.11 |
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| IUPAC Name | 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid |
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| SMILES | [H]/N=c1\ccc2c(-c3ccc(C(=O)COC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1 |
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| InChI | InChI=1S/C27H19N3O9/c28-14-2-5-17-21(10-14)38-22-11-15(29)3-6-18(22)25(17)16-4-1-13(9-19(16)26(34)35)20(31)12-37-27(36)39-30-23(32)7-8-24(30)33/h1-6,9-11,28H,7-8,12,29H2,(H,34,35)/b28-14+ |
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| InChIKey | SNKNUUQUUVDZMN-CCVNUDIWSA-N |
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| XLogP | 3.36 |
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| TPSA | 190.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.46 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The IUPAC name of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid (CID 160884186) is 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid.
What is the SMILES notation for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The canonical SMILES for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)COC(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
The InChIKey is SNKNUUQUUVDZMN-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H19N3O9/c28-14-2-5-17-21(10-14)38-22-11-15(29)3-6-18(22)25(17)16-4-1-13(9-19(16)26(34)35)20(31)12-37-27(36)39-30-23(32)7-8-24(30)33/h1-6,9-11,28H,7-8,12,29H2,(H,34,35)/b28-14+.
What are the key properties of 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid?
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid has a molecular weight of 529.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid is sourced from PubChem (CID 160884186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).