2-(4-bromophenyl)-4-methyl-1,3-dioxane

C11H13BrO2 — CID 11835736

IUPAC2-(4-bromophenyl)-4-methyl-1,3-dioxane
SMILESCC1CCOC(c2ccc(Br)cc2)O1
InChIInChI=1S/C11H13BrO2/c1-8-6-7-13-11(14-8)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7H2,1H3
InChIKeyRLHXNCUEWBBJMV-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.27
Rot. Bonds1

About 2-(4-bromophenyl)-4-methyl-1,3-dioxane

2-(4-bromophenyl)-4-methyl-1,3-dioxane (PubChem CID 11835736) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methyl-1,3-dioxane
PubChem CID11835736
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-(4-bromophenyl)-4-methyl-1,3-dioxane
SMILESCC1CCOC(c2ccc(Br)cc2)O1
InChIInChI=1S/C11H13BrO2/c1-8-6-7-13-11(14-8)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7H2,1H3
InChIKeyRLHXNCUEWBBJMV-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Orthobenzoic acid, p-bromo-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175731
2-Phenyl-1,3-dioxane
CID 69874
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
2-(3-Bromophenyl)-1,3-dioxolane
CID 87306
4-Methyl-2-phenyl-1,3-dioxane
CID 95393
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
2-(2-Bromophenyl)-1,3-dioxolane
CID 553534
2-(4-Bromophenyl)-2-methyl-1,3-dioxolane
CID 614920
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methyl-1,3-dioxane?
The IUPAC name of 2-(4-bromophenyl)-4-methyl-1,3-dioxane (CID 11835736) is 2-(4-bromophenyl)-4-methyl-1,3-dioxane.
What is the SMILES notation for 2-(4-bromophenyl)-4-methyl-1,3-dioxane?
The canonical SMILES for 2-(4-bromophenyl)-4-methyl-1,3-dioxane is CC1CCOC(c2ccc(Br)cc2)O1.
What is the InChIKey of 2-(4-bromophenyl)-4-methyl-1,3-dioxane?
The InChIKey is RLHXNCUEWBBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-6-7-13-11(14-8)9-2-4-10(12)5-3-9/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-methyl-1,3-dioxane?
2-(4-bromophenyl)-4-methyl-1,3-dioxane has a molecular weight of 257.13 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-methyl-1,3-dioxane is sourced from PubChem (CID 11835736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).