5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine

C9H8Br2O2 — CID 43143965

IUPAC5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C9H8Br2O2/c10-5-6-3-7(11)9-8(4-6)12-1-2-13-9/h3-4H,1-2,5H2
InChIKeyDOSWCANPVDUWQY-UHFFFAOYSA-N
MW307.97 g/mol
LogP3.12
Rot. Bonds1

About 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine

5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 43143965) has the molecular formula C9H8Br2O2 and a molecular weight of 307.97 g/mol. Its IUPAC name is 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID43143965
Molecular FormulaC9H8Br2O2
Molecular Weight307.97 g/mol
Exact Mass305.89
IUPAC Name5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
SMILESBrCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C9H8Br2O2/c10-5-6-3-7(11)9-8(4-6)12-1-2-13-9/h3-4H,1-2,5H2
InChIKeyDOSWCANPVDUWQY-UHFFFAOYSA-N
XLogP3.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.97
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266922
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine (CID 43143965) is 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine is BrCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DOSWCANPVDUWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2/c10-5-6-3-7(11)9-8(4-6)12-1-2-13-9/h3-4H,1-2,5H2.
What are the key properties of 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine?
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 307.97 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 43143965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).