About acetonitrile;hectahydrate
acetonitrile;hectahydrate (PubChem CID 139968070) has the molecular formula C2H203NO100
and a molecular weight of 1842.55 g/mol. Its IUPAC name is acetonitrile;hectahydrate.
Molecular Properties
| Compound Name | acetonitrile;hectahydrate |
|---|
| PubChem CID | 139968070 |
|---|
| Molecular Formula | C2H203NO100 |
|---|
| Molecular Weight | 1842.55 g/mol |
|---|
| Exact Mass | 1842.08 |
|---|
| IUPAC Name | acetonitrile;hectahydrate |
|---|
| 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.O |
|---|
| InChI | InChI=1S/C2H3N.100H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;100*1H2 |
|---|
| InChIKey | GZCMKVCNGWHXKB-UHFFFAOYSA-N |
|---|
| XLogP | -81.94 |
|---|
| TPSA | 3173.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 103 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 1842.55 |
| LogP ≤ 5 | -81.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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Frequently Asked Questions
What is the IUPAC name of acetonitrile;hectahydrate?
The IUPAC name of acetonitrile;hectahydrate (CID 139968070) is acetonitrile;hectahydrate.
What is the SMILES notation for acetonitrile;hectahydrate?
The canonical SMILES for acetonitrile;hectahydrate 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.O.
What is the InChIKey of acetonitrile;hectahydrate?
The InChIKey is GZCMKVCNGWHXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.100H2O/c1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H3;100*1H2.
What are the key properties of acetonitrile;hectahydrate?
acetonitrile;hectahydrate has a molecular weight of 1842.55 g/mol, XLogP of -81.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;hectahydrate is sourced from PubChem (CID 139968070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).