About acetonitrile;nonanonacontahydrate
acetonitrile;nonanonacontahydrate (PubChem CID 141111783) has the molecular formula C2H201NO99
and a molecular weight of 1824.54 g/mol. Its IUPAC name is acetonitrile;nonanonacontahydrate.
Molecular Properties
| Compound Name | acetonitrile;nonanonacontahydrate |
|---|
| PubChem CID | 141111783 |
|---|
| Molecular Formula | C2H201NO99 |
|---|
| Molecular Weight | 1824.54 g/mol |
|---|
| Exact Mass | 1824.07 |
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| IUPAC Name | acetonitrile;nonanonacontahydrate |
|---|
| SMILES | CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
|---|
| InChI | InChI=1S/C2H3N.99H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;99*1H2 |
|---|
| InChIKey | NUPCYXXPHXQNSE-UHFFFAOYSA-N |
|---|
| XLogP | -81.12 |
|---|
| TPSA | 3142.29 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 102 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1824.54 |
| LogP ≤ 5 | -81.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of acetonitrile;nonanonacontahydrate?
The IUPAC name of acetonitrile;nonanonacontahydrate (CID 141111783) is acetonitrile;nonanonacontahydrate.
What is the SMILES notation for acetonitrile;nonanonacontahydrate?
The canonical SMILES for acetonitrile;nonanonacontahydrate is CC#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of acetonitrile;nonanonacontahydrate?
The InChIKey is NUPCYXXPHXQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.99H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;99*1H2.
What are the key properties of acetonitrile;nonanonacontahydrate?
acetonitrile;nonanonacontahydrate has a molecular weight of 1824.54 g/mol, XLogP of -81.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;nonanonacontahydrate is sourced from PubChem (CID 141111783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).