3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine

C9H7BrCl2O2 — CID 13084419

IUPAC3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1Cl)OC(CBr)CO2
InChIInChI=1S/C9H7BrCl2O2/c10-3-5-4-13-8-1-6(11)7(12)2-9(8)14-5/h1-2,5H,3-4H2
InChIKeyAKECHHUMANPOQX-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.53
Rot. Bonds1

About 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine

3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 13084419) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine
PubChem CID13084419
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Name3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1Cl)OC(CBr)CO2
InChIInChI=1S/C9H7BrCl2O2/c10-3-5-4-13-8-1-6(11)7(12)2-9(8)14-5/h1-2,5H,3-4H2
InChIKeyAKECHHUMANPOQX-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.53
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 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine (CID 13084419) is 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1Cl)OC(CBr)CO2.
What is the InChIKey of 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is AKECHHUMANPOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c10-3-5-4-13-8-1-6(11)7(12)2-9(8)14-5/h1-2,5H,3-4H2.
What are the key properties of 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine?
3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 297.96 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6,7-dichloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 13084419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).