7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C17H21BrO2 — CID 63437502

IUPAC7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrC(c1ccc2c(c1)OCCCO2)C1CC2CCC1C2
InChIInChI=1S/C17H21BrO2/c18-17(14-9-11-2-3-12(14)8-11)13-4-5-15-16(10-13)20-7-1-6-19-15/h4-5,10-12,14,17H,1-3,6-9H2
InChIKeyXLUVUBQGWJPEFW-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.72
Rot. Bonds2

About 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63437502) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63437502
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrC(c1ccc2c(c1)OCCCO2)C1CC2CCC1C2
InChIInChI=1S/C17H21BrO2/c18-17(14-9-11-2-3-12(14)8-11)13-4-5-15-16(10-13)20-7-1-6-19-15/h4-5,10-12,14,17H,1-3,6-9H2
InChIKeyXLUVUBQGWJPEFW-UHFFFAOYSA-N
XLogP4.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
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-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
CID 63443862
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 43761065
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
CID 82082379
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
6-[bromo-(2,2-dimethylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107182199
7-[bromo-(1-methylcyclohexyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828488
6-[bromo(1,4-dioxan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 55119859
[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-methylcyclopentyl)methyl]hydrazine
CID 107193810
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185

Frequently Asked Questions

What is the IUPAC name of 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63437502) is 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is BrC(c1ccc2c(c1)OCCCO2)C1CC2CCC1C2.
What is the InChIKey of 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is XLUVUBQGWJPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c18-17(14-9-11-2-3-12(14)8-11)13-4-5-15-16(10-13)20-7-1-6-19-15/h4-5,10-12,14,17H,1-3,6-9H2.
What are the key properties of 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 337.26 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 7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63437502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).