About 1-chloro-4-(2-isocyanoethyl)benzene
1-chloro-4-(2-isocyanoethyl)benzene (PubChem CID 2757783) has the molecular formula C9H8ClN
and a molecular weight of 165.62 g/mol. Its IUPAC name is 1-chloro-4-(2-isocyanoethyl)benzene.
Molecular Properties
| Compound Name | 1-chloro-4-(2-isocyanoethyl)benzene |
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| PubChem CID | 2757783 |
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| Molecular Formula | C9H8ClN |
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| Molecular Weight | 165.62 g/mol |
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| Exact Mass | 165.03 |
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| IUPAC Name | 1-chloro-4-(2-isocyanoethyl)benzene |
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| SMILES | [C-]#[N+]CCc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C9H8ClN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2 |
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| InChIKey | WRUGNOIFVUHFFV-UHFFFAOYSA-N |
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| XLogP | 2.80 |
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| TPSA | 4.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 11 |
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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 | 165.62 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-4-(2-isocyanoethyl)benzene?
The IUPAC name of 1-chloro-4-(2-isocyanoethyl)benzene (CID 2757783) is 1-chloro-4-(2-isocyanoethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-isocyanoethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-isocyanoethyl)benzene is [C-]#[N+]CCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-isocyanoethyl)benzene?
The InChIKey is WRUGNOIFVUHFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7H2.
What are the key properties of 1-chloro-4-(2-isocyanoethyl)benzene?
1-chloro-4-(2-isocyanoethyl)benzene has a molecular weight of 165.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-isocyanoethyl)benzene is sourced from PubChem (CID 2757783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).