1,3-dibromopropan-2-yloxymethylbenzene

C10H12Br2O — CID 561824

IUPAC1,3-dibromopropan-2-yloxymethylbenzene
SMILESBrCC(CBr)OCc1ccccc1
InChIInChI=1S/C10H12Br2O/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyHVELAOQZAFXLRD-UHFFFAOYSA-N
MW308.01 g/mol
LogP3.36
Rot. Bonds5

About 1,3-dibromopropan-2-yloxymethylbenzene

1,3-dibromopropan-2-yloxymethylbenzene (PubChem CID 561824) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is 1,3-dibromopropan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1,3-dibromopropan-2-yloxymethylbenzene
PubChem CID561824
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name1,3-dibromopropan-2-yloxymethylbenzene
SMILESBrCC(CBr)OCc1ccccc1
InChIInChI=1S/C10H12Br2O/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyHVELAOQZAFXLRD-UHFFFAOYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.01
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-dibromopropan-2-yloxymethylbenzene?
The IUPAC name of 1,3-dibromopropan-2-yloxymethylbenzene (CID 561824) is 1,3-dibromopropan-2-yloxymethylbenzene.
What is the SMILES notation for 1,3-dibromopropan-2-yloxymethylbenzene?
The canonical SMILES for 1,3-dibromopropan-2-yloxymethylbenzene is BrCC(CBr)OCc1ccccc1.
What is the InChIKey of 1,3-dibromopropan-2-yloxymethylbenzene?
The InChIKey is HVELAOQZAFXLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 1,3-dibromopropan-2-yloxymethylbenzene?
1,3-dibromopropan-2-yloxymethylbenzene has a molecular weight of 308.01 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-yloxymethylbenzene is sourced from PubChem (CID 561824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).