6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine

C16H21BrO2 — CID 107182199

IUPAC6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1(C)CCCC1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21BrO2/c1-16(2)7-3-4-12(16)15(17)11-5-6-13-14(10-11)19-9-8-18-13/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyXFNPMKYFZRBABA-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.72
Rot. Bonds2

About 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 107182199) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID107182199
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1(C)CCCC1C(Br)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21BrO2/c1-16(2)7-3-4-12(16)15(17)11-5-6-13-14(10-11)19-9-8-18-13/h5-6,10,12,15H,3-4,7-9H2,1-2H3
InChIKeyXFNPMKYFZRBABA-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.72
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

[2,3-dihydro-1,4-benzodioxin-6-yl-(2,2-dimethylcyclopentyl)methyl]hydrazine
CID 107193749
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177185
(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761
3,4-dihydro-2H-chromen-6-yl-(2,2-dimethylcyclopentyl)methanol
CID 107181693
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,3-dihydro-1-benzofuran
CID 107181961
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828488
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
6-[bromo-(2,2-dimethylcyclohexyl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 107182214
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177289

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 107182199) is 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine is CC1(C)CCCC1C(Br)c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is XFNPMKYFZRBABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-16(2)7-3-4-12(16)15(17)11-5-6-13-14(10-11)19-9-8-18-13/h5-6,10,12,15H,3-4,7-9H2,1-2H3.
What are the key properties of 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 325.25 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 107182199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).