About azidomethylbenzene
azidomethylbenzene (PubChem CID 12152) has the molecular formula C7H7N3
and a molecular weight of 133.15 g/mol. Its IUPAC name is azidomethylbenzene.
Molecular Properties
| Compound Name | azidomethylbenzene |
|---|
| PubChem CID | 12152 |
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| Molecular Formula | C7H7N3 |
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| Molecular Weight | 133.15 g/mol |
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| Exact Mass | 133.06 |
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| IUPAC Name | azidomethylbenzene |
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| SMILES | [N-]=[N+]=NCc1ccccc1 |
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| InChI | InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2 |
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| InChIKey | UDLLFLQFQMACJB-UHFFFAOYSA-N |
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| XLogP | 2.50 |
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| TPSA | 48.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 133.15 |
| LogP ≤ 5 | 2.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of azidomethylbenzene?
The IUPAC name of azidomethylbenzene (CID 12152) is azidomethylbenzene.
What is the SMILES notation for azidomethylbenzene?
The canonical SMILES for azidomethylbenzene is [N-]=[N+]=NCc1ccccc1.
What is the InChIKey of azidomethylbenzene?
The InChIKey is UDLLFLQFQMACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of azidomethylbenzene?
azidomethylbenzene has a molecular weight of 133.15 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethylbenzene is sourced from PubChem (CID 12152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).