1-bromo-1-ethoxypropane

C5H11BrO — CID 21478527

IUPAC1-bromo-1-ethoxypropane
SMILESCCOC(Br)CC
InChIInChI=1S/C5H11BrO/c1-3-5(6)7-4-2/h5H,3-4H2,1-2H3
InChIKeyWQPVFKNWFFYQPU-UHFFFAOYSA-N
MW167.05 g/mol
LogP2.15
Rot. Bonds3

About 1-bromo-1-ethoxypropane

1-bromo-1-ethoxypropane (PubChem CID 21478527) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-bromo-1-ethoxypropane.

Molecular Properties

Compound Name1-bromo-1-ethoxypropane
PubChem CID21478527
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-bromo-1-ethoxypropane
SMILESCCOC(Br)CC
InChIInChI=1S/C5H11BrO/c1-3-5(6)7-4-2/h5H,3-4H2,1-2H3
InChIKeyWQPVFKNWFFYQPU-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-bromopropoxy)-2-methylpropan-2-yl]-dimethylsilane
CID 173182737
1-bromo-1-(1-bromopropoxy)propane;dichloromethane
CID 174789357
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
2,4-dibromo-4-ethoxybutanamide
CID 91329189
2,2-dibromo-1-ethoxyethanol
CID 18421052
3-bromo-1,1-diethoxybutane
CID 12682404
CID 58520605
CID 58520605
1,1-diethoxyethane
CID 7765
1-bromo-1-ethoxybut-2-ene
CID 57041040
(2S)-2-ethoxy-1-fluorobutane
CID 153031370
1-bromopropyl carbonochloridate
CID 150175493
CID 165175162
CID 165175162

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-ethoxypropane?
The IUPAC name of 1-bromo-1-ethoxypropane (CID 21478527) is 1-bromo-1-ethoxypropane.
What is the SMILES notation for 1-bromo-1-ethoxypropane?
The canonical SMILES for 1-bromo-1-ethoxypropane is CCOC(Br)CC.
What is the InChIKey of 1-bromo-1-ethoxypropane?
The InChIKey is WQPVFKNWFFYQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-3-5(6)7-4-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-bromo-1-ethoxypropane?
1-bromo-1-ethoxypropane has a molecular weight of 167.05 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethoxypropane is sourced from PubChem (CID 21478527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).