About [(E)-3-isocyanoprop-2-enyl]cyclopropane
[(E)-3-isocyanoprop-2-enyl]cyclopropane (PubChem CID 88534538) has the molecular formula C7H9N
and a molecular weight of 107.16 g/mol. Its IUPAC name is [(E)-3-isocyanoprop-2-enyl]cyclopropane.
Molecular Properties
| Compound Name | [(E)-3-isocyanoprop-2-enyl]cyclopropane |
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| PubChem CID | 88534538 |
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| Molecular Formula | C7H9N |
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| Molecular Weight | 107.16 g/mol |
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| Exact Mass | 107.07 |
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| IUPAC Name | [(E)-3-isocyanoprop-2-enyl]cyclopropane |
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| SMILES | [C-]#[N+]/C=C/CC1CC1 |
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| InChI | InChI=1S/C7H9N/c1-8-6-2-3-7-4-5-7/h2,6-7H,3-5H2/b6-2+ |
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| InChIKey | JRLQEEAUPXKAFC-QHHAFSJGSA-N |
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| XLogP | 2.22 |
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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 | 2 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 107.16 |
| LogP ≤ 5 | 2.22 |
| 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 [(E)-3-isocyanoprop-2-enyl]cyclopropane?
The IUPAC name of [(E)-3-isocyanoprop-2-enyl]cyclopropane (CID 88534538) is [(E)-3-isocyanoprop-2-enyl]cyclopropane.
What is the SMILES notation for [(E)-3-isocyanoprop-2-enyl]cyclopropane?
The canonical SMILES for [(E)-3-isocyanoprop-2-enyl]cyclopropane is [C-]#[N+]/C=C/CC1CC1.
What is the InChIKey of [(E)-3-isocyanoprop-2-enyl]cyclopropane?
The InChIKey is JRLQEEAUPXKAFC-QHHAFSJGSA-N. The full InChI is InChI=1S/C7H9N/c1-8-6-2-3-7-4-5-7/h2,6-7H,3-5H2/b6-2+.
What are the key properties of [(E)-3-isocyanoprop-2-enyl]cyclopropane?
[(E)-3-isocyanoprop-2-enyl]cyclopropane has a molecular weight of 107.16 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-isocyanoprop-2-enyl]cyclopropane is sourced from PubChem (CID 88534538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).