3-bromo-2-methyloxane

C6H11BrO — CID 3378149

IUPAC3-bromo-2-methyloxane
SMILESCC1OCCCC1Br
InChIInChI=1S/C6H11BrO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeyOHDMVYQDGADQIF-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds

About 3-bromo-2-methyloxane

3-bromo-2-methyloxane (PubChem CID 3378149) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-bromo-2-methyloxane.

Molecular Properties

Compound Name3-bromo-2-methyloxane
PubChem CID3378149
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-bromo-2-methyloxane
SMILESCC1OCCCC1Br
InChIInChI=1S/C6H11BrO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3
InChIKeyOHDMVYQDGADQIF-UHFFFAOYSA-N
XLogP1.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 51.95
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 3-bromo-2-methyloxane?
The IUPAC name of 3-bromo-2-methyloxane (CID 3378149) is 3-bromo-2-methyloxane.
What is the SMILES notation for 3-bromo-2-methyloxane?
The canonical SMILES for 3-bromo-2-methyloxane is CC1OCCCC1Br.
What is the InChIKey of 3-bromo-2-methyloxane?
The InChIKey is OHDMVYQDGADQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-5-6(7)3-2-4-8-5/h5-6H,2-4H2,1H3.
What are the key properties of 3-bromo-2-methyloxane?
3-bromo-2-methyloxane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyloxane is sourced from PubChem (CID 3378149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).