2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol

C6H11BrO3 — CID 126552956

IUPAC2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol
SMILESCC1(COC(O)CBr)CO1
InChIInChI=1S/C6H11BrO3/c1-6(4-10-6)3-9-5(8)2-7/h5,8H,2-4H2,1H3
InChIKeyXFGBFWVRGTVLQV-UHFFFAOYSA-N
MW211.05 g/mol
LogP0.51
Rot. Bonds4

About 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol

2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol (PubChem CID 126552956) has the molecular formula C6H11BrO3 and a molecular weight of 211.05 g/mol. Its IUPAC name is 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol.

Molecular Properties

Compound Name2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol
PubChem CID126552956
Molecular FormulaC6H11BrO3
Molecular Weight211.05 g/mol
Exact Mass209.99
IUPAC Name2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol
SMILESCC1(COC(O)CBr)CO1
InChIInChI=1S/C6H11BrO3/c1-6(4-10-6)3-9-5(8)2-7/h5,8H,2-4H2,1H3
InChIKeyXFGBFWVRGTVLQV-UHFFFAOYSA-N
XLogP0.51
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.05
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol?
The IUPAC name of 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol (CID 126552956) is 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol.
What is the SMILES notation for 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol?
The canonical SMILES for 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol is CC1(COC(O)CBr)CO1.
What is the InChIKey of 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol?
The InChIKey is XFGBFWVRGTVLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO3/c1-6(4-10-6)3-9-5(8)2-7/h5,8H,2-4H2,1H3.
What are the key properties of 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol?
2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol has a molecular weight of 211.05 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-methyloxiran-2-yl)methoxy]ethanol is sourced from PubChem (CID 126552956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).