About 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane
1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane (PubChem CID 165020948) has the molecular formula C42H36BBrCl2F2N2O7
and a molecular weight of 880.38 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane.
Molecular Properties
| Compound Name | 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane |
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| PubChem CID | 165020948 |
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| Molecular Formula | C42H36BBrCl2F2N2O7 |
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| Molecular Weight | 880.38 g/mol |
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| Exact Mass | 878.11 |
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| IUPAC Name | 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane |
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| SMILES | C1CCOC1.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.Cc1cccc(B(O)O)c1Cl.O=[N+]([O-])c1cccc(-c2ccccc2Br)c1F |
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| InChI | InChI=1S/C19H13ClFNO2.C12H7BrFNO2.C7H8BClO2.C4H8O/c1-12-6-4-9-15(18(12)20)13-7-2-3-8-14(13)16-10-5-11-17(19(16)21)22(23)24;13-10-6-2-1-4-8(10)9-5-3-7-11(12(9)14)15(16)17;1-5-3-2-4-6(7(5)9)8(10)11;1-2-4-5-3-1/h2-11H,1H3;1-7H;2-4,10-11H,1H3;1-4H2 |
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| InChIKey | LDOGABRHXVJYJU-UHFFFAOYSA-N |
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| XLogP | 11.32 |
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| TPSA | 135.97 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 | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 880.38 |
| LogP ≤ 5 | 11.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane?
The IUPAC name of 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane (CID 165020948) is 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane.
What is the SMILES notation for 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane?
The canonical SMILES for 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane is C1CCOC1.Cc1cccc(-c2ccccc2-c2cccc([N+](=O)[O-])c2F)c1Cl.Cc1cccc(B(O)O)c1Cl.O=[N+]([O-])c1cccc(-c2ccccc2Br)c1F.
What is the InChIKey of 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane?
The InChIKey is LDOGABRHXVJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO2.C12H7BrFNO2.C7H8BClO2.C4H8O/c1-12-6-4-9-15(18(12)20)13-7-2-3-8-14(13)16-10-5-11-17(19(16)21)22(23)24;13-10-6-2-1-4-8(10)9-5-3-7-11(12(9)14)15(16)17;1-5-3-2-4-6(7(5)9)8(10)11;1-2-4-5-3-1/h2-11H,1H3;1-7H;2-4,10-11H,1H3;1-4H2.
What are the key properties of 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane?
1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane has a molecular weight of 880.38 g/mol, XLogP of 11.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-fluoro-3-nitrobenzene;2-chloro-1-[2-(2-fluoro-3-nitrophenyl)phenyl]-3-methylbenzene;(2-chloro-3-methylphenyl)boronic acid;oxolane is sourced from PubChem (CID 165020948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).