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

C9H8BrClO2 — CID 90273101

IUPAC3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc2c(c1)OC(CBr)CO2
InChIInChI=1S/C9H8BrClO2/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7/h1-3,7H,4-5H2
InChIKeyDQNUQMVYAZKVBX-UHFFFAOYSA-N
MW263.52 g/mol
LogP2.87
Rot. Bonds1

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

3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 90273101) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID90273101
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1ccc2c(c1)OC(CBr)CO2
InChIInChI=1S/C9H8BrClO2/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7/h1-3,7H,4-5H2
InChIKeyDQNUQMVYAZKVBX-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine
CID 13084419
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
CID 90273088
(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 71176548
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822
6-chloro-2-[(sulfamoylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 78107340
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
N-[(3-chlorophenyl)-[3-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methylidene]hydroxylamine
CID 142169772
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 90273101) is 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is Clc1ccc2c(c1)OC(CBr)CO2.
What is the InChIKey of 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is DQNUQMVYAZKVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-4-7-5-12-8-2-1-6(11)3-9(8)13-7/h1-3,7H,4-5H2.
What are the key properties of 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine?
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 263.52 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 90273101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).