1,2-dibromo-3-methoxypropane

C4H8Br2O — CID 13108534

IUPAC1,2-dibromo-3-methoxypropane
SMILESCOCC(Br)CBr
InChIInChI=1S/C4H8Br2O/c1-7-3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyMDLYUXGUUJFBCA-UHFFFAOYSA-N
MW231.91 g/mol
LogP1.79
Rot. Bonds3

About 1,2-dibromo-3-methoxypropane

1,2-dibromo-3-methoxypropane (PubChem CID 13108534) has the molecular formula C4H8Br2O and a molecular weight of 231.91 g/mol. Its IUPAC name is 1,2-dibromo-3-methoxypropane.

Molecular Properties

Compound Name1,2-dibromo-3-methoxypropane
PubChem CID13108534
Molecular FormulaC4H8Br2O
Molecular Weight231.91 g/mol
Exact Mass229.89
IUPAC Name1,2-dibromo-3-methoxypropane
SMILESCOCC(Br)CBr
InChIInChI=1S/C4H8Br2O/c1-7-3-4(6)2-5/h4H,2-3H2,1H3
InChIKeyMDLYUXGUUJFBCA-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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 1,2-dibromo-3-methoxypropane?
The IUPAC name of 1,2-dibromo-3-methoxypropane (CID 13108534) is 1,2-dibromo-3-methoxypropane.
What is the SMILES notation for 1,2-dibromo-3-methoxypropane?
The canonical SMILES for 1,2-dibromo-3-methoxypropane is COCC(Br)CBr.
What is the InChIKey of 1,2-dibromo-3-methoxypropane?
The InChIKey is MDLYUXGUUJFBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Br2O/c1-7-3-4(6)2-5/h4H,2-3H2,1H3.
What are the key properties of 1,2-dibromo-3-methoxypropane?
1,2-dibromo-3-methoxypropane has a molecular weight of 231.91 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-methoxypropane is sourced from PubChem (CID 13108534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).