7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C16H21BrO3 — CID 114826996

IUPAC7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Br)C3COC(C)C3)cc2OC1
InChIInChI=1S/C16H21BrO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-4,6,10-11,13,16H,5,7-9H2,1-2H3
InChIKeyIPIYXXDXWFXQLA-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.95
Rot. Bonds2

About 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 114826996) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID114826996
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Br)C3COC(C)C3)cc2OC1
InChIInChI=1S/C16H21BrO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-4,6,10-11,13,16H,5,7-9H2,1-2H3
InChIKeyIPIYXXDXWFXQLA-UHFFFAOYSA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.95
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

6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
CID 114827053
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
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
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964828
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
CID 114826962
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 107001257
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107002531

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 114826996) is 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is CC1COc2ccc(C(Br)C3COC(C)C3)cc2OC1.
What is the InChIKey of 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is IPIYXXDXWFXQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-4,6,10-11,13,16H,5,7-9H2,1-2H3.
What are the key properties of 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 341.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 114826996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).