2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane

C13H15BrO2 — CID 172992198

IUPAC2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane
SMILESBrc1ccc(C2COCCO2)cc1C1CC1
InChIInChI=1S/C13H15BrO2/c14-12-4-3-10(7-11(12)9-1-2-9)13-8-15-5-6-16-13/h3-4,7,9,13H,1-2,5-6,8H2
InChIKeyAHQVNVKIKZCWFM-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.41
Rot. Bonds2

About 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane

2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane (PubChem CID 172992198) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane.

Molecular Properties

Compound Name2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane
PubChem CID172992198
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane
SMILESBrc1ccc(C2COCCO2)cc1C1CC1
InChIInChI=1S/C13H15BrO2/c14-12-4-3-10(7-11(12)9-1-2-9)13-8-15-5-6-16-13/h3-4,7,9,13H,1-2,5-6,8H2
InChIKeyAHQVNVKIKZCWFM-UHFFFAOYSA-N
XLogP3.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane?
The IUPAC name of 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane (CID 172992198) is 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane.
What is the SMILES notation for 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane?
The canonical SMILES for 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane is Brc1ccc(C2COCCO2)cc1C1CC1.
What is the InChIKey of 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane?
The InChIKey is AHQVNVKIKZCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c14-12-4-3-10(7-11(12)9-1-2-9)13-8-15-5-6-16-13/h3-4,7,9,13H,1-2,5-6,8H2.
What are the key properties of 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane?
2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane has a molecular weight of 283.17 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane is sourced from PubChem (CID 172992198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).