bromobenzene;1,4-dioxane

C10H13BrO2 — CID 118960654

IUPACbromobenzene;1,4-dioxane
SMILESBrc1ccccc1.C1COCCO1
InChIInChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1/h1-5H;1-4H2
InChIKeyNCUAHLMESJWHHB-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.48
Rot. Bonds

About bromobenzene;1,4-dioxane

bromobenzene;1,4-dioxane (PubChem CID 118960654) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is bromobenzene;1,4-dioxane.

Molecular Properties

Compound Namebromobenzene;1,4-dioxane
PubChem CID118960654
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Namebromobenzene;1,4-dioxane
SMILESBrc1ccccc1.C1COCCO1
InChIInChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1/h1-5H;1-4H2
InChIKeyNCUAHLMESJWHHB-UHFFFAOYSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;1,4-dioxane?
The IUPAC name of bromobenzene;1,4-dioxane (CID 118960654) is bromobenzene;1,4-dioxane.
What is the SMILES notation for bromobenzene;1,4-dioxane?
The canonical SMILES for bromobenzene;1,4-dioxane is Brc1ccccc1.C1COCCO1.
What is the InChIKey of bromobenzene;1,4-dioxane?
The InChIKey is NCUAHLMESJWHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C4H8O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5-1/h1-5H;1-4H2.
What are the key properties of bromobenzene;1,4-dioxane?
bromobenzene;1,4-dioxane has a molecular weight of 245.12 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1,4-dioxane is sourced from PubChem (CID 118960654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).