2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane

C7H13BrO2 — CID 129043418

IUPAC2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane
SMILESCC(C)(C)OC1OC1CBr
InChIInChI=1S/C7H13BrO2/c1-7(2,3)10-6-5(4-8)9-6/h5-6H,4H2,1-3H3
InChIKeyAVXVYQPIHPTBBM-UHFFFAOYSA-N
MW209.08 g/mol
LogP1.92
Rot. Bonds2

About 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane

2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane (PubChem CID 129043418) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane.

Molecular Properties

Compound Name2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane
PubChem CID129043418
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane
SMILESCC(C)(C)OC1OC1CBr
InChIInChI=1S/C7H13BrO2/c1-7(2,3)10-6-5(4-8)9-6/h5-6H,4H2,1-3H3
InChIKeyAVXVYQPIHPTBBM-UHFFFAOYSA-N
XLogP1.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropyl)-3,4,5-trimethyl-6-[(2-methylpropan-2-yl)oxy]oxane
CID 121263512
(3S,4R,6R)-2-(hydroxymethyl)-5-methyl-6-[(2-methylpropan-2-yl)oxy]oxane-3,4-diol
CID 158602862
(2S,3S,4S,5R,6S)-2-(bromomethyl)-3,4,5,6-tetramethoxyoxane
CID 14374457
[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
5-amino-2-(hydroxymethyl)-3-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-ol
CID 155117279
[4-hydroxy-6-(hydroxymethyl)-2,5-bis[(2-methylpropan-2-yl)oxy]oxan-3-yl]azanium
CID 153303924
(2R,4S,5S)-2-[(3S,4R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174111415
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
CID 90911922
6-(bromomethyl)-2,5-dimethoxyoxane-3,4-diol
CID 123587223

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane?
The IUPAC name of 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane (CID 129043418) is 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane.
What is the SMILES notation for 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane?
The canonical SMILES for 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane is CC(C)(C)OC1OC1CBr.
What is the InChIKey of 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane?
The InChIKey is AVXVYQPIHPTBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-7(2,3)10-6-5(4-8)9-6/h5-6H,4H2,1-3H3.
What are the key properties of 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane?
2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane has a molecular weight of 209.08 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-[(2-methylpropan-2-yl)oxy]oxirane is sourced from PubChem (CID 129043418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).