About 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3091000) has the molecular formula C24H15ClN2O4
and a molecular weight of 430.85 g/mol. Its IUPAC name is 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one |
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| PubChem CID | 3091000 |
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| Molecular Formula | C24H15ClN2O4 |
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| Molecular Weight | 430.85 g/mol |
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| Exact Mass | 430.07 |
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| IUPAC Name | 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one |
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| SMILES | O=C(C=Cc1cccc([N+](=O)[O-])c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O |
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| InChI | InChI=1S/C24H15ClN2O4/c25-17-10-11-20-19(14-17)22(16-6-2-1-3-7-16)23(24(29)26-20)21(28)12-9-15-5-4-8-18(13-15)27(30)31/h1-14H,(H,26,29) |
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| InChIKey | BCXHNAPLPBHTEH-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 93.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 430.85 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 3091000) is 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is BCXHNAPLPBHTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O4/c25-17-10-11-20-19(14-17)22(16-6-2-1-3-7-16)23(24(29)26-20)21(28)12-9-15-5-4-8-18(13-15)27(30)31/h1-14H,(H,26,29).
What are the key properties of 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 430.85 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3091000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).