3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

C10H11BrO3 — CID 10658909

IUPAC3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc2c(c1)OC(CBr)CO2
InChIInChI=1S/C10H11BrO3/c1-12-7-2-3-9-10(4-7)14-8(5-11)6-13-9/h2-4,8H,5-6H2,1H3
InChIKeySEOOLJFMLFULJT-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.23
Rot. Bonds2

About 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine

3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 10658909) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID10658909
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccc2c(c1)OC(CBr)CO2
InChIInChI=1S/C10H11BrO3/c1-12-7-2-3-9-10(4-7)14-8(5-11)6-13-9/h2-4,8H,5-6H2,1H3
InChIKeySEOOLJFMLFULJT-UHFFFAOYSA-N
XLogP2.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-6-methoxy-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

N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]hydroxylamine
CID 88501320
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)acetonitrile
CID 18177409
(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
CID 90273088
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
N-benzyl-1-[(3S)-6-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 10731859
[(3R)-6-[(4-methoxyphenyl)methoxy]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 139348032
3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine
CID 13084419
6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
CID 129037053
N-[[(3S)-6-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]hydroxylamine
CID 10062845
5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
CID 102492939
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800
[(3R)-6-methoxy-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 67361681

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine (CID 10658909) is 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is COc1ccc2c(c1)OC(CBr)CO2.
What is the InChIKey of 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is SEOOLJFMLFULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-12-7-2-3-9-10(4-7)14-8(5-11)6-13-9/h2-4,8H,5-6H2,1H3.
What are the key properties of 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine?
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 259.10 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 10658909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).