2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane

C12H13Br3O2 — CID 81472980

IUPAC2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(Br)c(C(Br)C2COCCO2)cc1Br
InChIInChI=1S/C12H13Br3O2/c1-7-4-10(14)8(5-9(7)13)12(15)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3
InChIKeyDNLALMJJRHCXAW-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.37
Rot. Bonds2

About 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane

2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane (PubChem CID 81472980) has the molecular formula C12H13Br3O2 and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
PubChem CID81472980
Molecular FormulaC12H13Br3O2
Molecular Weight428.95 g/mol
Exact Mass425.85
IUPAC Name2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
SMILESCc1cc(Br)c(C(Br)C2COCCO2)cc1Br
InChIInChI=1S/C12H13Br3O2/c1-7-4-10(14)8(5-9(7)13)12(15)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3
InChIKeyDNLALMJJRHCXAW-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205
2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
CID 62805108
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81473158
(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol
CID 81474176
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
2-[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-dioxane
CID 55119810
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
1,4-dibromo-2-[bromo-(4-tert-butylcyclohexyl)methyl]-5-methylbenzene
CID 81474291
2-[bromo-(4-fluorophenyl)methyl]-1,4-dioxane
CID 62803315
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
(2-chloro-4,5-dimethylphenyl)-(1,4-dioxan-2-yl)methanamine
CID 113319410

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane?
The IUPAC name of 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane (CID 81472980) is 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane.
What is the SMILES notation for 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane?
The canonical SMILES for 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane is Cc1cc(Br)c(C(Br)C2COCCO2)cc1Br.
What is the InChIKey of 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane?
The InChIKey is DNLALMJJRHCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O2/c1-7-4-10(14)8(5-9(7)13)12(15)11-6-16-2-3-17-11/h4-5,11-12H,2-3,6H2,1H3.
What are the key properties of 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane?
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane has a molecular weight of 428.95 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane is sourced from PubChem (CID 81472980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).