1-bromo-3-methoxypropan-1-ol

C4H9BrO2 — CID 55274299

IUPAC1-bromo-3-methoxypropan-1-ol
SMILESCOCCC(O)Br
InChIInChI=1S/C4H9BrO2/c1-7-3-2-4(5)6/h4,6H,2-3H2,1H3
InChIKeyCKWSGLUGBCWRJF-UHFFFAOYSA-N
MW169.02 g/mol
LogP0.74
Rot. Bonds3

About 1-bromo-3-methoxypropan-1-ol

1-bromo-3-methoxypropan-1-ol (PubChem CID 55274299) has the molecular formula C4H9BrO2 and a molecular weight of 169.02 g/mol. Its IUPAC name is 1-bromo-3-methoxypropan-1-ol.

Molecular Properties

Compound Name1-bromo-3-methoxypropan-1-ol
PubChem CID55274299
Molecular FormulaC4H9BrO2
Molecular Weight169.02 g/mol
Exact Mass167.98
IUPAC Name1-bromo-3-methoxypropan-1-ol
SMILESCOCCC(O)Br
InChIInChI=1S/C4H9BrO2/c1-7-3-2-4(5)6/h4,6H,2-3H2,1H3
InChIKeyCKWSGLUGBCWRJF-UHFFFAOYSA-N
XLogP0.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.02
LogP ≤ 50.74
H-Bond Donors ≤ 51
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 1-bromo-3-methoxypropan-1-ol?
The IUPAC name of 1-bromo-3-methoxypropan-1-ol (CID 55274299) is 1-bromo-3-methoxypropan-1-ol.
What is the SMILES notation for 1-bromo-3-methoxypropan-1-ol?
The canonical SMILES for 1-bromo-3-methoxypropan-1-ol is COCCC(O)Br.
What is the InChIKey of 1-bromo-3-methoxypropan-1-ol?
The InChIKey is CKWSGLUGBCWRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO2/c1-7-3-2-4(5)6/h4,6H,2-3H2,1H3.
What are the key properties of 1-bromo-3-methoxypropan-1-ol?
1-bromo-3-methoxypropan-1-ol has a molecular weight of 169.02 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxypropan-1-ol is sourced from PubChem (CID 55274299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).