3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne

C8H9BrO2 — CID 12853176

IUPAC3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne
SMILESC#CCOC(CBr)OCC#C
InChIInChI=1S/C8H9BrO2/c1-3-5-10-8(7-9)11-6-4-2/h1-2,8H,5-7H2
InChIKeyOJDRXMFPVMNLQD-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.01
Rot. Bonds5

About 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne

3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne (PubChem CID 12853176) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne.

Molecular Properties

Compound Name3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne
PubChem CID12853176
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne
SMILESC#CCOC(CBr)OCC#C
InChIInChI=1S/C8H9BrO2/c1-3-5-10-8(7-9)11-6-4-2/h1-2,8H,5-7H2
InChIKeyOJDRXMFPVMNLQD-UHFFFAOYSA-N
XLogP1.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-ynoxyethanamine
CID 22236862
2-prop-2-ynoxypropan-1-ol
CID 12951375
3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]prop-1-yne
CID 91809458
triethyl(prop-2-ynoxy)phosphanium
CID 170690604
3-chloro-2-prop-2-ynoxypropan-1-ol
CID 175131526
(3R,4R)-4-prop-2-ynoxyhexa-1,5-dien-3-ol
CID 44557469
3-hydroperoxyprop-1-yne
CID 19842358
3-(111C)methoxyprop-1-yne
CID 58004452
N'-[bis(prop-2-ynoxy)methyl]-N,N-dimethylmethanimidamide
CID 23260387
2-prop-2-ynoxyprop-1-ene
CID 15853200
ethane;2-(2-prop-2-ynoxyethoxy)ethanamine
CID 144801544
ethane;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
CID 170719391

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne?
The IUPAC name of 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne (CID 12853176) is 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne.
What is the SMILES notation for 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne?
The canonical SMILES for 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne is C#CCOC(CBr)OCC#C.
What is the InChIKey of 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne?
The InChIKey is OJDRXMFPVMNLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c1-3-5-10-8(7-9)11-6-4-2/h1-2,8H,5-7H2.
What are the key properties of 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne?
3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne has a molecular weight of 217.06 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-prop-2-ynoxyethoxy)prop-1-yne is sourced from PubChem (CID 12853176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).