1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

C9H16BrO3P — CID 101037272

IUPAC1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(OCC)C(Br)=C=C(C)C
InChIInChI=1S/C9H16BrO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3
InChIKeyMAYDQMUPOWCALG-UHFFFAOYSA-N
MW283.10 g/mol
LogP4.05
Rot. Bonds5

About 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene

1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (PubChem CID 101037272) has the molecular formula C9H16BrO3P and a molecular weight of 283.10 g/mol. Its IUPAC name is 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
PubChem CID101037272
Molecular FormulaC9H16BrO3P
Molecular Weight283.10 g/mol
Exact Mass282.00
IUPAC Name1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene
SMILESCCOP(=O)(OCC)C(Br)=C=C(C)C
InChIInChI=1S/C9H16BrO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3
InChIKeyMAYDQMUPOWCALG-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Diethoxyphosphoryl-4-methylpenta-2,3-diene
CID 12863914
2-Bromo-3-dipropoxyphosphorylbuta-1,3-diene
CID 12506597
(E)-1-bromo-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10495361
(E)-1-bromo-3-diethoxyphosphoryl-2-methylprop-1-ene
CID 21765926
(Z)-1-bromo-3-diethoxyphosphoryl-2-methylprop-1-ene
CID 21765927
2-Bromo-1-diethoxyphosphoryl-3-methylbut-2-ene
CID 23262184

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The IUPAC name of 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene (CID 101037272) is 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene.
What is the SMILES notation for 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The canonical SMILES for 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is CCOP(=O)(OCC)C(Br)=C=C(C)C.
What is the InChIKey of 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
The InChIKey is MAYDQMUPOWCALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrO3P/c1-5-12-14(11,13-6-2)9(10)7-8(3)4/h5-6H2,1-4H3.
What are the key properties of 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene?
1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene has a molecular weight of 283.10 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-diethoxyphosphoryl-3-methylbuta-1,2-diene is sourced from PubChem (CID 101037272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).