2,3-dibromopropoxymethylbenzene

C10H12Br2O — CID 12728677

IUPAC2,3-dibromopropoxymethylbenzene
SMILESBrCC(Br)COCc1ccccc1
InChIInChI=1S/C10H12Br2O/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYLPHNPYUUOXMGM-UHFFFAOYSA-N
MW308.01 g/mol
LogP3.36
Rot. Bonds5

About 2,3-dibromopropoxymethylbenzene

2,3-dibromopropoxymethylbenzene (PubChem CID 12728677) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is 2,3-dibromopropoxymethylbenzene.

Molecular Properties

Compound Name2,3-dibromopropoxymethylbenzene
PubChem CID12728677
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name2,3-dibromopropoxymethylbenzene
SMILESBrCC(Br)COCc1ccccc1
InChIInChI=1S/C10H12Br2O/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyYLPHNPYUUOXMGM-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 2,3-dibromopropoxymethylbenzene?
The IUPAC name of 2,3-dibromopropoxymethylbenzene (CID 12728677) is 2,3-dibromopropoxymethylbenzene.
What is the SMILES notation for 2,3-dibromopropoxymethylbenzene?
The canonical SMILES for 2,3-dibromopropoxymethylbenzene is BrCC(Br)COCc1ccccc1.
What is the InChIKey of 2,3-dibromopropoxymethylbenzene?
The InChIKey is YLPHNPYUUOXMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2,3-dibromopropoxymethylbenzene?
2,3-dibromopropoxymethylbenzene 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 2,3-dibromopropoxymethylbenzene is sourced from PubChem (CID 12728677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).