1-bromopropan-2-yloxymethylbenzene

C10H13BrO — CID 14863253

IUPAC1-bromopropan-2-yloxymethylbenzene
SMILESCC(CBr)OCc1ccccc1
InChIInChI=1S/C10H13BrO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeySOWXYALCNFHLEQ-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.99
Rot. Bonds4

About 1-bromopropan-2-yloxymethylbenzene

1-bromopropan-2-yloxymethylbenzene (PubChem CID 14863253) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-bromopropan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-bromopropan-2-yloxymethylbenzene
PubChem CID14863253
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-bromopropan-2-yloxymethylbenzene
SMILESCC(CBr)OCc1ccccc1
InChIInChI=1S/C10H13BrO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeySOWXYALCNFHLEQ-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.99
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-bromopropan-2-yloxymethylbenzene?
The IUPAC name of 1-bromopropan-2-yloxymethylbenzene (CID 14863253) is 1-bromopropan-2-yloxymethylbenzene.
What is the SMILES notation for 1-bromopropan-2-yloxymethylbenzene?
The canonical SMILES for 1-bromopropan-2-yloxymethylbenzene is CC(CBr)OCc1ccccc1.
What is the InChIKey of 1-bromopropan-2-yloxymethylbenzene?
The InChIKey is SOWXYALCNFHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-9(7-11)12-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-bromopropan-2-yloxymethylbenzene?
1-bromopropan-2-yloxymethylbenzene has a molecular weight of 229.12 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-yloxymethylbenzene is sourced from PubChem (CID 14863253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).