About (2E)-2-(2-methylpyran-4-ylidene)acetonitrile
(2E)-2-(2-methylpyran-4-ylidene)acetonitrile (PubChem CID 18423751) has the molecular formula C8H7NO
and a molecular weight of 133.15 g/mol. Its IUPAC name is (2E)-2-(2-methylpyran-4-ylidene)acetonitrile.
Molecular Properties
| Compound Name | (2E)-2-(2-methylpyran-4-ylidene)acetonitrile |
|---|
| PubChem CID | 18423751 |
|---|
| Molecular Formula | C8H7NO |
|---|
| Molecular Weight | 133.15 g/mol |
|---|
| Exact Mass | 133.05 |
|---|
| IUPAC Name | (2E)-2-(2-methylpyran-4-ylidene)acetonitrile |
|---|
| SMILES | CC1=C/C(=C/C#N)C=CO1 |
|---|
| InChI | InChI=1S/C8H7NO/c1-7-6-8(2-4-9)3-5-10-7/h2-3,5-6H,1H3/b8-2+ |
|---|
| InChIKey | YPNNRFYSOCDTET-KRXBUXKQSA-N |
|---|
| XLogP | 1.88 |
|---|
| TPSA | 33.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 133.15 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Analyze (2E)-2-(2-methylpyran-4-ylidene)acetonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2E)-2-(2-methylpyran-4-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(2-methylpyran-4-ylidene)acetonitrile (CID 18423751) is (2E)-2-(2-methylpyran-4-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(2-methylpyran-4-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(2-methylpyran-4-ylidene)acetonitrile is CC1=C/C(=C/C#N)C=CO1.
What is the InChIKey of (2E)-2-(2-methylpyran-4-ylidene)acetonitrile?
The InChIKey is YPNNRFYSOCDTET-KRXBUXKQSA-N. The full InChI is InChI=1S/C8H7NO/c1-7-6-8(2-4-9)3-5-10-7/h2-3,5-6H,1H3/b8-2+.
What are the key properties of (2E)-2-(2-methylpyran-4-ylidene)acetonitrile?
(2E)-2-(2-methylpyran-4-ylidene)acetonitrile has a molecular weight of 133.15 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-methylpyran-4-ylidene)acetonitrile is sourced from PubChem (CID 18423751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).