3-(bromomethyl)-2-ethyl-2-methyloxirane

C6H11BrO — CID 123341978

IUPAC3-(bromomethyl)-2-ethyl-2-methyloxirane
SMILESCCC1(C)OC1CBr
InChIInChI=1S/C6H11BrO/c1-3-6(2)5(4-7)8-6/h5H,3-4H2,1-2H3
InChIKeyHSPWHXKZRLSBKQ-UHFFFAOYSA-N
MW179.06 g/mol
LogP1.95
Rot. Bonds2

About 3-(bromomethyl)-2-ethyl-2-methyloxirane

3-(bromomethyl)-2-ethyl-2-methyloxirane (PubChem CID 123341978) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 3-(bromomethyl)-2-ethyl-2-methyloxirane.

Molecular Properties

Compound Name3-(bromomethyl)-2-ethyl-2-methyloxirane
PubChem CID123341978
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name3-(bromomethyl)-2-ethyl-2-methyloxirane
SMILESCCC1(C)OC1CBr
InChIInChI=1S/C6H11BrO/c1-3-6(2)5(4-7)8-6/h5H,3-4H2,1-2H3
InChIKeyHSPWHXKZRLSBKQ-UHFFFAOYSA-N
XLogP1.95
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-ethyl-2-methyloxirane
CID 141187885
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2S,3R)-3-(bromomethyl)-2-(4-methoxy-4-methylpentyl)-2-methyloxirane
CID 86718447
CID 10718080
CID 10718080
(4R,5S)-4-(bromomethyl)-2,2,5-trimethyl-1,3-dioxolane
CID 12741636
(3R)-3-ethyl-2,2-dimethyloxirane
CID 12568504
[(2S,3R)-2-methyl-3-propyloxiran-2-yl]methanol
CID 14959485
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
(3aR,4R,6aS)-4-(bromomethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 11241810
methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
CID 169443625
3-bromo-2-methyl-2-propyloxirane
CID 141287947
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-ethyl-2-methyloxirane?
The IUPAC name of 3-(bromomethyl)-2-ethyl-2-methyloxirane (CID 123341978) is 3-(bromomethyl)-2-ethyl-2-methyloxirane.
What is the SMILES notation for 3-(bromomethyl)-2-ethyl-2-methyloxirane?
The canonical SMILES for 3-(bromomethyl)-2-ethyl-2-methyloxirane is CCC1(C)OC1CBr.
What is the InChIKey of 3-(bromomethyl)-2-ethyl-2-methyloxirane?
The InChIKey is HSPWHXKZRLSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-6(2)5(4-7)8-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2-ethyl-2-methyloxirane?
3-(bromomethyl)-2-ethyl-2-methyloxirane has a molecular weight of 179.06 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-ethyl-2-methyloxirane is sourced from PubChem (CID 123341978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).