About 1-(3-cyanophenyl)-N-phenylmethanimine oxide
1-(3-cyanophenyl)-N-phenylmethanimine oxide (PubChem CID 125114778) has the molecular formula C14H10N2O
and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-phenylmethanimine oxide.
Molecular Properties
| Compound Name | 1-(3-cyanophenyl)-N-phenylmethanimine oxide |
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| PubChem CID | 125114778 |
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| Molecular Formula | C14H10N2O |
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| Molecular Weight | 222.25 g/mol |
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| Exact Mass | 222.08 |
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| IUPAC Name | 1-(3-cyanophenyl)-N-phenylmethanimine oxide |
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| SMILES | N#Cc1cccc(/C=[N+](\[O-])c2ccccc2)c1 |
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| InChI | InChI=1S/C14H10N2O/c15-10-12-5-4-6-13(9-12)11-16(17)14-7-2-1-3-8-14/h1-9,11H/b16-11- |
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| InChIKey | ORRJBRUMDAEKFB-WJDWOHSUSA-N |
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| XLogP | 2.82 |
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| TPSA | 49.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 17 |
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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 | 222.25 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-cyanophenyl)-N-phenylmethanimine oxide?
The IUPAC name of 1-(3-cyanophenyl)-N-phenylmethanimine oxide (CID 125114778) is 1-(3-cyanophenyl)-N-phenylmethanimine oxide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-phenylmethanimine oxide?
The canonical SMILES for 1-(3-cyanophenyl)-N-phenylmethanimine oxide is N#Cc1cccc(/C=[N+](\[O-])c2ccccc2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-phenylmethanimine oxide?
The InChIKey is ORRJBRUMDAEKFB-WJDWOHSUSA-N. The full InChI is InChI=1S/C14H10N2O/c15-10-12-5-4-6-13(9-12)11-16(17)14-7-2-1-3-8-14/h1-9,11H/b16-11-.
What are the key properties of 1-(3-cyanophenyl)-N-phenylmethanimine oxide?
1-(3-cyanophenyl)-N-phenylmethanimine oxide has a molecular weight of 222.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-phenylmethanimine oxide is sourced from PubChem (CID 125114778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).