About (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 73292084) has the molecular formula C18H10BrClN2O3
and a molecular weight of 417.65 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
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| PubChem CID | 73292084 |
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| Molecular Formula | C18H10BrClN2O3 |
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| Molecular Weight | 417.65 g/mol |
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| Exact Mass | 415.96 |
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| IUPAC Name | (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cc2cc(Br)ccc2nc1Cl)c1cccc([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C18H10BrClN2O3/c19-14-5-6-16-13(9-14)8-12(18(20)21-16)4-7-17(23)11-2-1-3-15(10-11)22(24)25/h1-10H/b7-4+ |
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| InChIKey | NAXHLOWAOCABKQ-QPJJXVBHSA-N |
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| XLogP | 5.45 |
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| TPSA | 73.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 417.65 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', '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'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 73292084) is (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cc2cc(Br)ccc2nc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is NAXHLOWAOCABKQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H10BrClN2O3/c19-14-5-6-16-13(9-14)8-12(18(20)21-16)4-7-17(23)11-2-1-3-15(10-11)22(24)25/h1-10H/b7-4+.
What are the key properties of (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 417.65 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 73292084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).