About 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate
2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate (PubChem CID 135224371) has the molecular formula C23H20BrN5O4
and a molecular weight of 510.35 g/mol. Its IUPAC name is 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate.
Molecular Properties
| Compound Name | 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate |
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| PubChem CID | 135224371 |
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| Molecular Formula | C23H20BrN5O4 |
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| Molecular Weight | 510.35 g/mol |
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| Exact Mass | 509.07 |
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| IUPAC Name | 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate |
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| SMILES | CC(=O)OCCN1CCCc2cc(/N=N/c3c(C#N)cc4c(c3Br)C(=O)N(C)C4=O)ccc21 |
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| InChI | InChI=1S/C23H20BrN5O4/c1-13(30)33-9-8-29-7-3-4-14-10-16(5-6-18(14)29)26-27-21-15(12-25)11-17-19(20(21)24)23(32)28(2)22(17)31/h5-6,10-11H,3-4,7-9H2,1-2H3/b27-26+ |
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| InChIKey | MYZJXXCSTMVBHQ-CYYJNZCTSA-N |
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| XLogP | 4.28 |
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| TPSA | 115.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.35 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?
The IUPAC name of 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate (CID 135224371) is 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?
The canonical SMILES for 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate is CC(=O)OCCN1CCCc2cc(/N=N/c3c(C#N)cc4c(c3Br)C(=O)N(C)C4=O)ccc21.
What is the InChIKey of 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?
The InChIKey is MYZJXXCSTMVBHQ-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H20BrN5O4/c1-13(30)33-9-8-29-7-3-4-14-10-16(5-6-18(14)29)26-27-21-15(12-25)11-17-19(20(21)24)23(32)28(2)22(17)31/h5-6,10-11H,3-4,7-9H2,1-2H3/b27-26+.
What are the key properties of 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate?
2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate has a molecular weight of 510.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-bromo-6-cyano-2-methyl-1,3-dioxoisoindol-5-yl)diazenyl]-3,4-dihydro-2H-quinolin-1-yl]ethyl acetate is sourced from PubChem (CID 135224371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).