1,3-dibromo-1-methoxypropane

C4H8Br2O — CID 14083729

IUPAC1,3-dibromo-1-methoxypropane
SMILESCOC(Br)CCBr
InChIInChI=1S/C4H8Br2O/c1-7-4(6)2-3-5/h4H,2-3H2,1H3
InChIKeyPDWVSKHNOBLAFV-UHFFFAOYSA-N
MW231.91 g/mol
LogP2.14
Rot. Bonds3

About 1,3-dibromo-1-methoxypropane

1,3-dibromo-1-methoxypropane (PubChem CID 14083729) has the molecular formula C4H8Br2O and a molecular weight of 231.91 g/mol. Its IUPAC name is 1,3-dibromo-1-methoxypropane.

Molecular Properties

Compound Name1,3-dibromo-1-methoxypropane
PubChem CID14083729
Molecular FormulaC4H8Br2O
Molecular Weight231.91 g/mol
Exact Mass229.89
IUPAC Name1,3-dibromo-1-methoxypropane
SMILESCOC(Br)CCBr
InChIInChI=1S/C4H8Br2O/c1-7-4(6)2-3-5/h4H,2-3H2,1H3
InChIKeyPDWVSKHNOBLAFV-UHFFFAOYSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.91
LogP ≤ 52.14
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-dibromo-1-methoxypropane?
The IUPAC name of 1,3-dibromo-1-methoxypropane (CID 14083729) is 1,3-dibromo-1-methoxypropane.
What is the SMILES notation for 1,3-dibromo-1-methoxypropane?
The canonical SMILES for 1,3-dibromo-1-methoxypropane is COC(Br)CCBr.
What is the InChIKey of 1,3-dibromo-1-methoxypropane?
The InChIKey is PDWVSKHNOBLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O/c1-7-4(6)2-3-5/h4H,2-3H2,1H3.
What are the key properties of 1,3-dibromo-1-methoxypropane?
1,3-dibromo-1-methoxypropane has a molecular weight of 231.91 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-1-methoxypropane is sourced from PubChem (CID 14083729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).