6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C14H17BrO3 — CID 114826909

IUPAC6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CC(C(Br)c2ccc3c(c2)OCCO3)CO1
InChIInChI=1S/C14H17BrO3/c1-9-6-11(8-18-9)14(15)10-2-3-12-13(7-10)17-5-4-16-12/h2-3,7,9,11,14H,4-6,8H2,1H3
InChIKeyUAZUXYIGOAOHGV-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.32
Rot. Bonds2

About 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 114826909) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID114826909
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CC(C(Br)c2ccc3c(c2)OCCO3)CO1
InChIInChI=1S/C14H17BrO3/c1-9-6-11(8-18-9)14(15)10-2-3-12-13(7-10)17-5-4-16-12/h2-3,7,9,11,14H,4-6,8H2,1H3
InChIKeyUAZUXYIGOAOHGV-UHFFFAOYSA-N
XLogP3.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
CID 114827053
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyloxolan-3-yl)methanol
CID 114826706
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 114826983
6-[bromo-(5-methyloxolan-3-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 114826967
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
6-[bromo-(3,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61096293

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 114826909) is 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is CC1CC(C(Br)c2ccc3c(c2)OCCO3)CO1.
What is the InChIKey of 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is UAZUXYIGOAOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-6-11(8-18-9)14(15)10-2-3-12-13(7-10)17-5-4-16-12/h2-3,7,9,11,14H,4-6,8H2,1H3.
What are the key properties of 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 313.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 114826909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).