About 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid
2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 6603692) has the molecular formula C31H20ClN3O6
and a molecular weight of 565.97 g/mol. Its IUPAC name is 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid |
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| PubChem CID | 6603692 |
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| Molecular Formula | C31H20ClN3O6 |
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| Molecular Weight | 565.97 g/mol |
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| Exact Mass | 565.10 |
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| IUPAC Name | 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid |
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| SMILES | Cc1ccc2cccc(N(Cc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)N=O)c2n1 |
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| InChI | InChI=1S/C31H20ClN3O6/c1-16-9-10-17-5-4-8-24(29(17)33-16)35(34-40)15-22-25(36)12-11-20-28(18-6-2-3-7-19(18)31(38)39)21-13-23(32)26(37)14-27(21)41-30(20)22/h2-14,36H,15H2,1H3,(H,38,39) |
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| InChIKey | VUAMWSNTAMRUTK-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 133.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.97 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 6603692) is 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid is Cc1ccc2cccc(N(Cc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)N=O)c2n1.
What is the InChIKey of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is VUAMWSNTAMRUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3O6/c1-16-9-10-17-5-4-8-24(29(17)33-16)35(34-40)15-22-25(36)12-11-20-28(18-6-2-3-7-19(18)31(38)39)21-13-23(32)26(37)14-27(21)41-30(20)22/h2-14,36H,15H2,1H3,(H,38,39).
What are the key properties of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 565.97 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)-nitrosoamino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 6603692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).