About (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid (PubChem CID 21441627) has the molecular formula C18H14Cl2N4O3
and a molecular weight of 405.24 g/mol. Its IUPAC name is (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid.
Molecular Properties
| Compound Name | (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid |
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| PubChem CID | 21441627 |
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| Molecular Formula | C18H14Cl2N4O3 |
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| Molecular Weight | 405.24 g/mol |
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| Exact Mass | 404.04 |
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| IUPAC Name | (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid |
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| SMILES | O=C(O)/C(CO)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1 |
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| InChI | InChI=1S/C18H14Cl2N4O3/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)21-8-16(22-14)24-23-15(9-25)18(26)27/h1-7,25H,8-9H2,(H,22,24)(H,26,27)/b23-15- |
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| InChIKey | HYHCKBCAXQPFJD-HAHDFKILSA-N |
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| XLogP | 2.90 |
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| TPSA | 106.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 405.24 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid?
The IUPAC name of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid (CID 21441627) is (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid.
What is the SMILES notation for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid?
The canonical SMILES for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid is O=C(O)/C(CO)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid?
The InChIKey is HYHCKBCAXQPFJD-HAHDFKILSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)21-8-16(22-14)24-23-15(9-25)18(26)27/h1-7,25H,8-9H2,(H,22,24)(H,26,27)/b23-15-.
What are the key properties of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid?
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid has a molecular weight of 405.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-3-hydroxypropanoic acid is sourced from PubChem (CID 21441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).