3-bromo-2-diethoxyphosphorylprop-1-ene

C7H14BrO3P — CID 11076087

IUPAC3-bromo-2-diethoxyphosphorylprop-1-ene
SMILESC=C(CBr)P(=O)(OCC)OCC
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h3-6H2,1-2H3
InChIKeyAVOWPJQORCIZLO-UHFFFAOYSA-N
MW257.06 g/mol
LogP3.16
Rot. Bonds6

About 3-bromo-2-diethoxyphosphorylprop-1-ene

3-bromo-2-diethoxyphosphorylprop-1-ene (PubChem CID 11076087) has the molecular formula C7H14BrO3P and a molecular weight of 257.06 g/mol. Its IUPAC name is 3-bromo-2-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound Name3-bromo-2-diethoxyphosphorylprop-1-ene
PubChem CID11076087
Molecular FormulaC7H14BrO3P
Molecular Weight257.06 g/mol
Exact Mass255.99
IUPAC Name3-bromo-2-diethoxyphosphorylprop-1-ene
SMILESC=C(CBr)P(=O)(OCC)OCC
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h3-6H2,1-2H3
InChIKeyAVOWPJQORCIZLO-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Diethyl isopropenylphosphonate
CID 88390
(E)-3-bromo-1-diethoxyphosphorylprop-1-ene
CID 5702525
Phosphonic acid, (1-bromoethenyl)-, diethyl ester
CID 10466936
2-[Ethoxy(methoxy)phosphoryl]prop-1-ene
CID 142703298
(Z)-1,2-dibromo-3-diethoxyphosphorylprop-1-ene
CID 12201193
Phosphoric acid, 2-bromo-1-methylethenyl dimethyl ester
CID 5371580
(E)-1-bromo-1-diethoxyphosphorylprop-1-ene
CID 11334364
(Z)-1-bromo-1-diethoxyphosphorylprop-1-ene
CID 11736978
(E)-1-bromo-2-diethoxyphosphorylprop-1-ene
CID 23268609
3-Bromo-1-diethoxyphosphoryl-prop-1-ene
CID 2733164
(E)-1-bromo-3-diethoxyphosphorylprop-1-ene
CID 10868933
2-Bromo-3-diethoxyphosphorylprop-1-ene
CID 13427656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-diethoxyphosphorylprop-1-ene?
The IUPAC name of 3-bromo-2-diethoxyphosphorylprop-1-ene (CID 11076087) is 3-bromo-2-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for 3-bromo-2-diethoxyphosphorylprop-1-ene?
The canonical SMILES for 3-bromo-2-diethoxyphosphorylprop-1-ene is C=C(CBr)P(=O)(OCC)OCC.
What is the InChIKey of 3-bromo-2-diethoxyphosphorylprop-1-ene?
The InChIKey is AVOWPJQORCIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h3-6H2,1-2H3.
What are the key properties of 3-bromo-2-diethoxyphosphorylprop-1-ene?
3-bromo-2-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 3-bromo-2-diethoxyphosphorylprop-1-ene is sourced from PubChem (CID 11076087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).