2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane

C13H15Br2ClO — CID 81473158

IUPAC2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
SMILESCc1cc(Br)c(C(Cl)C2CCCCO2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13H,2-5H2,1H3
InChIKeyUQPGWSIMOOCBOA-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.37
Rot. Bonds2

About 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane

2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane (PubChem CID 81473158) has the molecular formula C13H15Br2ClO and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
PubChem CID81473158
Molecular FormulaC13H15Br2ClO
Molecular Weight382.52 g/mol
Exact Mass379.92
IUPAC Name2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
SMILESCc1cc(Br)c(C(Cl)C2CCCCO2)cc1Br
InChIInChI=1S/C13H15Br2ClO/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13H,2-5H2,1H3
InChIKeyUQPGWSIMOOCBOA-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dibromo-4-methylphenyl)-(oxan-2-yl)methanol
CID 81474176
6-bromo-7-[chloro(oxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55047759
2-[chloro-(2,5-dibromophenyl)methyl]oxane
CID 63429560
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]-5-methyloxolane
CID 81473459
4-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane
CID 81474108
1-(2,5-dibromo-4-methylphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 81473748
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]tricyclo[3.2.1.02,4]octane
CID 114097149
2-[bromo-(2,5-dibromo-4-methylphenyl)methyl]-1,4-dioxane
CID 81472980
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
2-[chloro-(4-methoxy-3-methylphenyl)methyl]oxane
CID 62215181
2-cyclohexyl-1-(2,5-dibromo-4-methylphenyl)ethanamine
CID 81473835

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The IUPAC name of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane (CID 81473158) is 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane.
What is the SMILES notation for 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The canonical SMILES for 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane is Cc1cc(Br)c(C(Cl)C2CCCCO2)cc1Br.
What is the InChIKey of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
The InChIKey is UQPGWSIMOOCBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2ClO/c1-8-6-11(15)9(7-10(8)14)13(16)12-4-2-3-5-17-12/h6-7,12-13H,2-5H2,1H3.
What are the key properties of 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane?
2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane has a molecular weight of 382.52 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dibromo-4-methylphenyl)methyl]oxane is sourced from PubChem (CID 81473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).