2-bromo-3-diethoxyphosphorylprop-1-ene

C7H14BrO3P — CID 13427656

IUPAC2-bromo-3-diethoxyphosphorylprop-1-ene
SMILESC=C(Br)CP(=O)(OCC)OCC
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)6-7(3)8/h3-6H2,1-2H3
InChIKeyWKUSCNFQLURCIZ-UHFFFAOYSA-N
MW257.06 g/mol
LogP3.16
Rot. Bonds6

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

2-bromo-3-diethoxyphosphorylprop-1-ene (PubChem CID 13427656) has the molecular formula C7H14BrO3P and a molecular weight of 257.06 g/mol. Its IUPAC name is 2-bromo-3-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound Name2-bromo-3-diethoxyphosphorylprop-1-ene
PubChem CID13427656
Molecular FormulaC7H14BrO3P
Molecular Weight257.06 g/mol
Exact Mass255.99
IUPAC Name2-bromo-3-diethoxyphosphorylprop-1-ene
SMILESC=C(Br)CP(=O)(OCC)OCC
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)6-7(3)8/h3-6H2,1-2H3
InChIKeyWKUSCNFQLURCIZ-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

(E)-3-bromo-1-diethoxyphosphorylprop-1-ene
CID 5702525
Diethyl (3-bromoprop-1-en-2-yl)phosphonate
CID 11076087
(Z)-1,2-dibromo-3-diethoxyphosphorylprop-1-ene
CID 12201193
Phosphoric acid, bis(2-bromoallyl) methyl ester
CID 150012
Phosphoric acid, 2-bromoallyl dimethyl ester
CID 150013
(E)-1-bromo-1-diethoxyphosphorylprop-1-ene
CID 11334364
(Z)-1-bromo-1-diethoxyphosphorylprop-1-ene
CID 11736978
2-Bromo-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506597
(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
Diethyl 3-bromo-cis-1-propenylphosphonate
CID 22809706

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-diethoxyphosphorylprop-1-ene?
The IUPAC name of 2-bromo-3-diethoxyphosphorylprop-1-ene (CID 13427656) is 2-bromo-3-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for 2-bromo-3-diethoxyphosphorylprop-1-ene?
The canonical SMILES for 2-bromo-3-diethoxyphosphorylprop-1-ene is C=C(Br)CP(=O)(OCC)OCC.
What is the InChIKey of 2-bromo-3-diethoxyphosphorylprop-1-ene?
The InChIKey is WKUSCNFQLURCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)6-7(3)8/h3-6H2,1-2H3.
What are the key properties of 2-bromo-3-diethoxyphosphorylprop-1-ene?
2-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 2-bromo-3-diethoxyphosphorylprop-1-ene is sourced from PubChem (CID 13427656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).