About 1-chloro-3-isocyanobenzene
1-chloro-3-isocyanobenzene (PubChem CID 2771570) has the molecular formula C7H4ClN
and a molecular weight of 137.57 g/mol. Its IUPAC name is 1-chloro-3-isocyanobenzene.
Molecular Properties
| Compound Name | 1-chloro-3-isocyanobenzene |
|---|
| PubChem CID | 2771570 |
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| Molecular Formula | C7H4ClN |
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| Molecular Weight | 137.57 g/mol |
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| Exact Mass | 137.00 |
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| IUPAC Name | 1-chloro-3-isocyanobenzene |
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| SMILES | [C-]#[N+]c1cccc(Cl)c1 |
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| InChI | InChI=1S/C7H4ClN/c1-9-7-4-2-3-6(8)5-7/h2-5H |
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| InChIKey | UTZNDODICCTTBA-UHFFFAOYSA-N |
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| XLogP | 2.89 |
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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 | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 137.57 |
| LogP ≤ 5 | 2.89 |
| 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-3-isocyanobenzene?
The IUPAC name of 1-chloro-3-isocyanobenzene (CID 2771570) is 1-chloro-3-isocyanobenzene.
What is the SMILES notation for 1-chloro-3-isocyanobenzene?
The canonical SMILES for 1-chloro-3-isocyanobenzene is [C-]#[N+]c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-isocyanobenzene?
The InChIKey is UTZNDODICCTTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN/c1-9-7-4-2-3-6(8)5-7/h2-5H.
What are the key properties of 1-chloro-3-isocyanobenzene?
1-chloro-3-isocyanobenzene has a molecular weight of 137.57 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanobenzene is sourced from PubChem (CID 2771570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).