6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

C15H12Br2O2 — CID 162656837

IUPAC6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrCc1cccc(-c2ccc3c(c2)OCCO3)c1Br
InChIInChI=1S/C15H12Br2O2/c16-9-11-2-1-3-12(15(11)17)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7,9H2
InChIKeyQVDAYEADJHVZSH-UHFFFAOYSA-N
MW384.07 g/mol
LogP4.78
Rot. Bonds2

About 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 162656837) has the molecular formula C15H12Br2O2 and a molecular weight of 384.07 g/mol. Its IUPAC name is 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID162656837
Molecular FormulaC15H12Br2O2
Molecular Weight384.07 g/mol
Exact Mass381.92
IUPAC Name6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILESBrCc1cccc(-c2ccc3c(c2)OCCO3)c1Br
InChIInChI=1S/C15H12Br2O2/c16-9-11-2-1-3-12(15(11)17)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7,9H2
InChIKeyQVDAYEADJHVZSH-UHFFFAOYSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 54.78
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 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (CID 162656837) is 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is BrCc1cccc(-c2ccc3c(c2)OCCO3)c1Br.
What is the InChIKey of 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QVDAYEADJHVZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O2/c16-9-11-2-1-3-12(15(11)17)10-4-5-13-14(8-10)19-7-6-18-13/h1-5,8H,6-7,9H2.
What are the key properties of 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 384.07 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 162656837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).