2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine

C9H9BrO3 — CID 167513731

IUPAC2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc2c1OCC(Br)O2
InChIInChI=1S/C9H9BrO3/c1-11-6-3-2-4-7-9(6)12-5-8(10)13-7/h2-4,8H,5H2,1H3
InChIKeyATPOMCAMATTWLF-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.19
Rot. Bonds1

About 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine

2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine (PubChem CID 167513731) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine
PubChem CID167513731
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine
SMILESCOc1cccc2c1OCC(Br)O2
InChIInChI=1S/C9H9BrO3/c1-11-6-3-2-4-7-9(6)12-5-8(10)13-7/h2-4,8H,5H2,1H3
InChIKeyATPOMCAMATTWLF-UHFFFAOYSA-N
XLogP2.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 154037863
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10666853
9-methoxy-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 84619158
3,8-dimethoxy-2,3-dihydrochromen-4-one
CID 130039338
(3S)-N,N-dibutyl-8-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 129411882
4-methoxy-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119057116
N-[2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl)methylamino]ethyl]adamantane-1-carboxamide
CID 67644254
[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 71713222
[(3R)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 130660382
ethyl 2-[[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-methylamino]acetate
CID 30921029
5-fluoro-2-methoxy-2,3-dihydro-1,4-benzodioxine
CID 174359912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine (CID 167513731) is 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine is COc1cccc2c1OCC(Br)O2.
What is the InChIKey of 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ATPOMCAMATTWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-11-6-3-2-4-7-9(6)12-5-8(10)13-7/h2-4,8H,5H2,1H3.
What are the key properties of 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine?
2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine has a molecular weight of 245.07 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 167513731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).