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

C18H17BrO2 — CID 63440742

IUPAC3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)CCC2)C1COc2ccccc2O1
InChIInChI=1S/C18H17BrO2/c19-18(14-9-8-12-4-3-5-13(12)10-14)17-11-20-15-6-1-2-7-16(15)21-17/h1-2,6-10,17-18H,3-5,11H2
InChIKeyRXSBKZQLLPLQQG-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.45
Rot. Bonds2

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

3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63440742) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63440742
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrC(c1ccc2c(c1)CCC2)C1COc2ccccc2O1
InChIInChI=1S/C18H17BrO2/c19-18(14-9-8-12-4-3-5-13(12)10-14)17-11-20-15-6-1-2-7-16(15)21-17/h1-2,6-10,17-18H,3-5,11H2
InChIKeyRXSBKZQLLPLQQG-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 63440742) is 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine is BrC(c1ccc2c(c1)CCC2)C1COc2ccccc2O1.
What is the InChIKey of 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RXSBKZQLLPLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c19-18(14-9-8-12-4-3-5-13(12)10-14)17-11-20-15-6-1-2-7-16(15)21-17/h1-2,6-10,17-18H,3-5,11H2.
What are the key properties of 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 345.24 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63440742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).