bromobenzene;2-butyl-1,4-dioxane

C14H21BrO2 — CID 161276926

IUPACbromobenzene;2-butyl-1,4-dioxane
SMILESBrc1ccccc1.CCCCC1COCCO1
InChIInChI=1S/C8H16O2.C6H5Br/c1-2-3-4-8-7-9-5-6-10-8;7-6-4-2-1-3-5-6/h8H,2-7H2,1H3;1-5H
InChIKeyVEODXDKMXKOIDF-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.04
Rot. Bonds3

About bromobenzene;2-butyl-1,4-dioxane

bromobenzene;2-butyl-1,4-dioxane (PubChem CID 161276926) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is bromobenzene;2-butyl-1,4-dioxane.

Molecular Properties

Compound Namebromobenzene;2-butyl-1,4-dioxane
PubChem CID161276926
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Namebromobenzene;2-butyl-1,4-dioxane
SMILESBrc1ccccc1.CCCCC1COCCO1
InChIInChI=1S/C8H16O2.C6H5Br/c1-2-3-4-8-7-9-5-6-10-8;7-6-4-2-1-3-5-6/h8H,2-7H2,1H3;1-5H
InChIKeyVEODXDKMXKOIDF-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;2-butyl-1,4-dioxane?
The IUPAC name of bromobenzene;2-butyl-1,4-dioxane (CID 161276926) is bromobenzene;2-butyl-1,4-dioxane.
What is the SMILES notation for bromobenzene;2-butyl-1,4-dioxane?
The canonical SMILES for bromobenzene;2-butyl-1,4-dioxane is Brc1ccccc1.CCCCC1COCCO1.
What is the InChIKey of bromobenzene;2-butyl-1,4-dioxane?
The InChIKey is VEODXDKMXKOIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H5Br/c1-2-3-4-8-7-9-5-6-10-8;7-6-4-2-1-3-5-6/h8H,2-7H2,1H3;1-5H.
What are the key properties of bromobenzene;2-butyl-1,4-dioxane?
bromobenzene;2-butyl-1,4-dioxane has a molecular weight of 301.22 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;2-butyl-1,4-dioxane is sourced from PubChem (CID 161276926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).