1-bromo-3-diethoxyphosphorylprop-1-ene

C7H14BrO3P — CID 54170973

IUPAC1-bromo-3-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(CC=CBr)OCC
InChIInChI=1S/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5-6H,3-4,7H2,1-2H3
InChIKeyOVABDAYPBKLTNH-UHFFFAOYSA-N
MW257.06 g/mol
LogP3.16
Rot. Bonds6

About 1-bromo-3-diethoxyphosphorylprop-1-ene

1-bromo-3-diethoxyphosphorylprop-1-ene (PubChem CID 54170973) has the molecular formula C7H14BrO3P and a molecular weight of 257.06 g/mol. Its IUPAC name is 1-bromo-3-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound Name1-bromo-3-diethoxyphosphorylprop-1-ene
PubChem CID54170973
Molecular FormulaC7H14BrO3P
Molecular Weight257.06 g/mol
Exact Mass255.99
IUPAC Name1-bromo-3-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(CC=CBr)OCC
InChIInChI=1S/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5-6H,3-4,7H2,1-2H3
InChIKeyOVABDAYPBKLTNH-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylphosphonate
CID 573014
(E)-3-bromo-1-diethoxyphosphorylprop-1-ene
CID 5702525
Diethyl (1E)-prop-1-en-1-ylphosphonate
CID 5702572
Fosfomycin Impurity 18
CID 12487674
Diethyl prop-1-en-1-ylphosphonate
CID 2733601
Diethyl (3-bromoprop-1-en-2-yl)phosphonate
CID 11076087
Diethyl 4-bromo-2-butenylphosphonate
CID 54254531
(E)-4-bromo-1-diethoxyphosphorylbut-1-ene
CID 58918262
4-Bromo-1-diethoxyphosphorylbut-1-ene
CID 72462464
Diethyl bromovinylphosphonate
CID 129806153
Ethyl methyl(prop-2-en-1-yl)phosphinate
CID 20062392
(Z)-1,2-dibromo-3-diethoxyphosphorylprop-1-ene
CID 12201193

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-diethoxyphosphorylprop-1-ene?
The IUPAC name of 1-bromo-3-diethoxyphosphorylprop-1-ene (CID 54170973) is 1-bromo-3-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for 1-bromo-3-diethoxyphosphorylprop-1-ene?
The canonical SMILES for 1-bromo-3-diethoxyphosphorylprop-1-ene is CCOP(=O)(CC=CBr)OCC.
What is the InChIKey of 1-bromo-3-diethoxyphosphorylprop-1-ene?
The InChIKey is OVABDAYPBKLTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 1-bromo-3-diethoxyphosphorylprop-1-ene?
1-bromo-3-diethoxyphosphorylprop-1-ene has a molecular weight of 257.06 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-diethoxyphosphorylprop-1-ene is sourced from PubChem (CID 54170973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).