About 1-isocyano-4-methylbenzene
1-isocyano-4-methylbenzene (PubChem CID 23562) has the molecular formula C8H7N
and a molecular weight of 117.15 g/mol. Its IUPAC name is 1-isocyano-4-methylbenzene.
Molecular Properties
| Compound Name | 1-isocyano-4-methylbenzene |
|---|
| PubChem CID | 23562 |
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| Molecular Formula | C8H7N |
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| Molecular Weight | 117.15 g/mol |
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| Exact Mass | 117.06 |
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| IUPAC Name | 1-isocyano-4-methylbenzene |
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| SMILES | [C-]#[N+]c1ccc(C)cc1 |
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| InChI | InChI=1S/C8H7N/c1-7-3-5-8(9-2)6-4-7/h3-6H,1H3 |
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| InChIKey | RNQKOGLJJFVNRD-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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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 | 117.15 |
| LogP ≤ 5 | 2.55 |
| 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-isocyano-4-methylbenzene?
The IUPAC name of 1-isocyano-4-methylbenzene (CID 23562) is 1-isocyano-4-methylbenzene.
What is the SMILES notation for 1-isocyano-4-methylbenzene?
The canonical SMILES for 1-isocyano-4-methylbenzene is [C-]#[N+]c1ccc(C)cc1.
What is the InChIKey of 1-isocyano-4-methylbenzene?
The InChIKey is RNQKOGLJJFVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-7-3-5-8(9-2)6-4-7/h3-6H,1H3.
What are the key properties of 1-isocyano-4-methylbenzene?
1-isocyano-4-methylbenzene has a molecular weight of 117.15 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methylbenzene is sourced from PubChem (CID 23562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).