2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane

C11H12BrClO2 — CID 137498901

IUPAC2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane
SMILESCc1c(Br)ccc(C2OCCCO2)c1Cl
InChIInChI=1S/C11H12BrClO2/c1-7-9(12)4-3-8(10(7)13)11-14-5-2-6-15-11/h3-4,11H,2,5-6H2,1H3
InChIKeyXAOOBFBGZVHTMT-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.85
Rot. Bonds1

About 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane

2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane (PubChem CID 137498901) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane
PubChem CID137498901
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane
SMILESCc1c(Br)ccc(C2OCCCO2)c1Cl
InChIInChI=1S/C11H12BrClO2/c1-7-9(12)4-3-8(10(7)13)11-14-5-2-6-15-11/h3-4,11H,2,5-6H2,1H3
InChIKeyXAOOBFBGZVHTMT-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluoro-3-methylphenyl)-1,3-dioxolane
CID 164894958
1,4-dibromo-2-chloro-3-methylbenzene
CID 44891208
3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
CID 91416344
1-bromo-3-chloro-4-iodo-2-methylbenzene
CID 90963698
5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
CID 97052372
2-[4-bromo-3-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]-1,3-dioxolane
CID 169175235
2-(5-bromo-2-methoxyphenyl)-1,3-dioxane
CID 14378759
4-bromo-3-(1,3-dioxolan-2-yl)phenol;ethane
CID 90901779
[2-(1,3-dioxan-2-yl)-5-methylphenyl]-ethoxysilane
CID 151457691
2-(4-bromo-3-chlorophenyl)-1,3-dioxolane
CID 91619451
benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane
CID 143877741
10-[2-(1,3-dioxan-2-yl)-6-methylphenyl]-9H-acridine
CID 102051460

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane?
The IUPAC name of 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane (CID 137498901) is 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane?
The canonical SMILES for 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane is Cc1c(Br)ccc(C2OCCCO2)c1Cl.
What is the InChIKey of 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane?
The InChIKey is XAOOBFBGZVHTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7-9(12)4-3-8(10(7)13)11-14-5-2-6-15-11/h3-4,11H,2,5-6H2,1H3.
What are the key properties of 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane?
2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane has a molecular weight of 291.57 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane is sourced from PubChem (CID 137498901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).