3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane

C12H15BrO3 — CID 86149517

IUPAC3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane
SMILESCOc1ccc(C2(CBr)OOC2(C)C)cc1
InChIInChI=1S/C12H15BrO3/c1-11(2)12(8-13,16-15-11)9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyFRVHRPSQKSNLCN-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.03
Rot. Bonds3

About 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane

3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane (PubChem CID 86149517) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane
PubChem CID86149517
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane
SMILESCOc1ccc(C2(CBr)OOC2(C)C)cc1
InChIInChI=1S/C12H15BrO3/c1-11(2)12(8-13,16-15-11)9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyFRVHRPSQKSNLCN-UHFFFAOYSA-N
XLogP3.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 66437616
(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
CID 102342730
1-methoxy-4-(1,3,4-trimethylcyclopent-3-en-1-yl)benzene
CID 10965945
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
1-(bromomethylselanyl)-4-methoxybenzene
CID 15584664
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
2-[1-(4-methoxyphenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 126961435
1-methoxy-4-[(1R,2S)-2-(4-methoxyphenyl)-1-methylcyclopropyl]benzene
CID 778703
1-methoxy-4-[1,2,2-tris(4-methoxyphenyl)cyclopropyl]benzene
CID 12846256
[(4-Methoxyphenyl)methyl]di(methyl)silane
CID 6330287
(4-methoxyphenyl)methyl hypobromite
CID 166766888
1-methoxy-4-[1-(2-methylprop-2-enyl)cyclohexyl]benzene
CID 146167664

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane?
The IUPAC name of 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane (CID 86149517) is 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane.
What is the SMILES notation for 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane?
The canonical SMILES for 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane is COc1ccc(C2(CBr)OOC2(C)C)cc1.
What is the InChIKey of 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane?
The InChIKey is FRVHRPSQKSNLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-11(2)12(8-13,16-15-11)9-4-6-10(14-3)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane?
3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane has a molecular weight of 287.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(4-methoxyphenyl)-4,4-dimethyldioxetane is sourced from PubChem (CID 86149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).