About 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride (PubChem CID 134140999) has the molecular formula C25H23Cl2N5O4
and a molecular weight of 528.40 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride.
Molecular Properties
| Compound Name | 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride |
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| PubChem CID | 134140999 |
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| Molecular Formula | C25H23Cl2N5O4 |
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| Molecular Weight | 528.40 g/mol |
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| Exact Mass | 527.11 |
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| IUPAC Name | 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride |
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| SMILES | Cl.O=C(CC1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C25H22ClN5O4.ClH/c26-17-5-7-18(8-6-17)28-11-13-29(14-12-28)24(32)15-22-20-3-1-2-4-21(20)25(33)30(22)23-10-9-19(16-27-23)31(34)35;/h1-10,16,22H,11-15H2;1H |
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| InChIKey | JMBCKWLOVMJYQQ-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 99.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.40 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride (CID 134140999) is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride is Cl.O=C(CC1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
The InChIKey is JMBCKWLOVMJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4.ClH/c26-17-5-7-18(8-6-17)28-11-13-29(14-12-28)24(32)15-22-20-3-1-2-4-21(20)25(33)30(22)23-10-9-19(16-27-23)31(34)35;/h1-10,16,22H,11-15H2;1H.
What are the key properties of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride?
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride has a molecular weight of 528.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(5-nitro-2-pyridinyl)-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 134140999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).