1,4-dioxane;pyridine;toluene

C16H21NO2 — CID 159427625

IUPAC1,4-dioxane;pyridine;toluene
SMILESC1COCCO1.Cc1ccccc1.c1ccncc1
InChIInChI=1S/C7H8.C5H5N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h2-6H,1H3;1-5H;1-4H2
InChIKeyLQOJTZNNZQJTMH-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.11
Rot. Bonds

About 1,4-dioxane;pyridine;toluene

1,4-dioxane;pyridine;toluene (PubChem CID 159427625) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1,4-dioxane;pyridine;toluene.

Molecular Properties

Compound Name1,4-dioxane;pyridine;toluene
PubChem CID159427625
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1,4-dioxane;pyridine;toluene
SMILESC1COCCO1.Cc1ccccc1.c1ccncc1
InChIInChI=1S/C7H8.C5H5N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h2-6H,1H3;1-5H;1-4H2
InChIKeyLQOJTZNNZQJTMH-UHFFFAOYSA-N
XLogP3.11
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;pyridine;toluene?
The IUPAC name of 1,4-dioxane;pyridine;toluene (CID 159427625) is 1,4-dioxane;pyridine;toluene.
What is the SMILES notation for 1,4-dioxane;pyridine;toluene?
The canonical SMILES for 1,4-dioxane;pyridine;toluene is C1COCCO1.Cc1ccccc1.c1ccncc1.
What is the InChIKey of 1,4-dioxane;pyridine;toluene?
The InChIKey is LQOJTZNNZQJTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H5N.C4H8O2/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1/h2-6H,1H3;1-5H;1-4H2.
What are the key properties of 1,4-dioxane;pyridine;toluene?
1,4-dioxane;pyridine;toluene has a molecular weight of 259.35 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;pyridine;toluene is sourced from PubChem (CID 159427625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).