acetonitrile;dioxane;oxolane

C10H19NO3 — CID 22901643

IUPACacetonitrile;dioxane;oxolane
SMILESC1CCOC1.C1CCOOC1.CC#N
InChIInChI=1S/C4H8O2.C4H8O.C2H3N/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-3/h1-4H2;1-4H2;1H3
InChIKeyUWLIBGGOFKSUKU-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.06
Rot. Bonds

About acetonitrile;dioxane;oxolane

acetonitrile;dioxane;oxolane (PubChem CID 22901643) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is acetonitrile;dioxane;oxolane.

Molecular Properties

Compound Nameacetonitrile;dioxane;oxolane
PubChem CID22901643
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameacetonitrile;dioxane;oxolane
SMILESC1CCOC1.C1CCOOC1.CC#N
InChIInChI=1S/C4H8O2.C4H8O.C2H3N/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-3/h1-4H2;1-4H2;1H3
InChIKeyUWLIBGGOFKSUKU-UHFFFAOYSA-N
XLogP2.06
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;dioxane;oxolane?
The IUPAC name of acetonitrile;dioxane;oxolane (CID 22901643) is acetonitrile;dioxane;oxolane.
What is the SMILES notation for acetonitrile;dioxane;oxolane?
The canonical SMILES for acetonitrile;dioxane;oxolane is C1CCOC1.C1CCOOC1.CC#N.
What is the InChIKey of acetonitrile;dioxane;oxolane?
The InChIKey is UWLIBGGOFKSUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C4H8O.C2H3N/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-3/h1-4H2;1-4H2;1H3.
What are the key properties of acetonitrile;dioxane;oxolane?
acetonitrile;dioxane;oxolane has a molecular weight of 201.27 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;dioxane;oxolane is sourced from PubChem (CID 22901643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).