About (2S)-2-isocyanatohexane
(2S)-2-isocyanatohexane (PubChem CID 7018268) has the molecular formula C7H13NO
and a molecular weight of 127.19 g/mol. Its IUPAC name is (2S)-2-isocyanatohexane.
Molecular Properties
| Compound Name | (2S)-2-isocyanatohexane |
|---|
| PubChem CID | 7018268 |
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| Molecular Formula | C7H13NO |
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| Molecular Weight | 127.19 g/mol |
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| Exact Mass | 127.10 |
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| IUPAC Name | (2S)-2-isocyanatohexane |
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| SMILES | CCCC[C@H](C)N=C=O |
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| InChI | InChI=1S/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1 |
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| InChIKey | JNWLFMYCGXLVJQ-ZETCQYMHSA-N |
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| XLogP | 1.90 |
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| TPSA | 29.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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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 | 127.19 |
| LogP ≤ 5 | 1.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-isocyanatohexane?
The IUPAC name of (2S)-2-isocyanatohexane (CID 7018268) is (2S)-2-isocyanatohexane.
What is the SMILES notation for (2S)-2-isocyanatohexane?
The canonical SMILES for (2S)-2-isocyanatohexane is CCCC[C@H](C)N=C=O.
What is the InChIKey of (2S)-2-isocyanatohexane?
The InChIKey is JNWLFMYCGXLVJQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-isocyanatohexane?
(2S)-2-isocyanatohexane has a molecular weight of 127.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanatohexane is sourced from PubChem (CID 7018268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).